5-chloro-15-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-13-oxo-9-(thiophen-3-yl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide

• ChemBase编号: 821466
• 分子式: C24H20ClN3O3S2
• 平均质量: 498.0169
• 单一同位素质量: 497.0634612
• SMILES: c12n(c(cc(=O)c1C(=O)NCc1onc(c1)C)C)c1c(SC(C2)c2cscc2)cc(cc1)Cl
• Canonical SMILES: Clc1ccc2c(c1)SC(Cc1n2c(C)cc(=O)c1C(=O)NCc1onc(c1)C)c1ccsc1
• InChI: InChI=1S/C24H20ClN3O3S2/c1-13-7-17(31-27-13)11-26-24(30)23-19-10-21(15-5-6-32-12-15)33-22-9-16(25)3-4-18(22)28(19)14(2)8-20(23)29/h3-9,12,21H,10-11H2,1-2H3,(H,26,30)
• InChIKey: QWSNNWJAEGYZFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-15-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-13-oxo-9-(thiophen-3-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• IUPAC传统名: 5-chloro-15-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-13-oxo-9-(thiophen-3-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• 别名: 3-chloro-11-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-9-oxo-6-(3-thienyl)-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

理论计算性质

JChem

• Acid pKa: 12.174067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0681086
• LogD (pH = 7.4): 4.0681067
• Log P: 4.0681133
• 摩尔折射率: 135.5631 cm^3
• 极化性: 49.755997 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -6.09
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 4