5-chloro-15-methyl-13-oxo-N-(oxolan-2-ylmethyl)-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: 446100
• 分子式: C24H23ClN2O3S2
• 平均质量: 487.03402
• 单一同位素质量: 486.08386229
• SMILES: c12n(c(cc(=O)c1C(=O)NCC1OCCC1)C)c1c(SC(C2)c2cscc2)cc(cc1)Cl
• Canonical SMILES: Clc1ccc2c(c1)SC(Cc1n2c(C)cc(=O)c1C(=O)NCC1CCCO1)c1cscc1
• InChI: InChI=1S/C24H23ClN2O3S2/c1-14-9-20(28)23(24(29)26-12-17-3-2-7-30-17)19-11-21(15-6-8-31-13-15)32-22-10-16(25)4-5-18(22)27(14)19/h4-6,8-10,13,17,21H,2-3,7,11-12H2,1H3,(H,26,29)
• InChIKey: OLKORPCFGCJTSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-15-methyl-13-oxo-N-(oxolan-2-ylmethyl)-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-13-oxo-N-(oxolan-2-ylmethyl)-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-9-oxo-N-(tetrahydro-2-furanylmethyl)-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: 14.350712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.346312
• LogD (pH = 7.4): 4.346312
• Log P: 4.3463125
• 摩尔折射率: 133.2942 cm^3
• 极化性: 49.726303 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.74
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 4