5-chloro-N-(2-hydroxypropyl)-15-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: 370443
• 分子式: C22H21ClN2O3S2
• 平均质量: 460.99674
• 单一同位素质量: 460.06821222
• SMILES: c12n(c(cc(=O)c1C(=O)NCC(O)C)C)c1c(SC(C2)c2cscc2)cc(cc1)Cl
• Canonical SMILES: CC(CNC(=O)c1c(=O)cc(n2c1CC(Sc1c2ccc(c1)Cl)c1cscc1)C)O
• InChI: InChI=1S/C22H21ClN2O3S2/c1-12-7-18(27)21(22(28)24-10-13(2)26)17-9-19(14-5-6-29-11-14)30-20-8-15(23)3-4-16(20)25(12)17/h3-8,11,13,19,26H,9-10H2,1-2H3,(H,24,28)
• InChIKey: XTROSPYZKWVADP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(2-hydroxypropyl)-15-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-N-(2-hydroxypropyl)-15-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-N-(2-hydroxypropyl)-11-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: 14.273079
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.654196
• LogD (pH = 7.4): 3.6541963
• Log P: 3.6541963
• 摩尔折射率: 125.7506 cm^3
• 极化性: 46.704914 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.96
• LOG S: -5.44
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4