5-chloro-N-(1-methoxypropan-2-yl)-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: 330981
• 分子式: C23H23ClN2O3S2
• 平均质量: 475.02332
• 单一同位素质量: 474.08386229
• SMILES: c12c(C(=O)NC(COC)C)c(=O)cc(n1c1c(SC(C2)c2cscc2)cc(cc1)Cl)C
• Canonical SMILES: COCC(NC(=O)c1c(=O)cc(n2c1CC(Sc1c2ccc(c1)Cl)c1cscc1)C)C
• InChI: InChI=1S/C23H23ClN2O3S2/c1-13(11-29-3)25-23(28)22-18-10-20(15-6-7-30-12-15)31-21-9-16(24)4-5-17(21)26(18)14(2)8-19(22)27/h4-9,12-13,20H,10-11H2,1-3H3,(H,25,28)
• InChIKey: DQYJWGZISRLLIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(1-methoxypropan-2-yl)-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-(1-methoxypropan-2-yl)-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-methoxy-1-methylethyl)-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: 13.404221
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2973228
• LogD (pH = 7.4): 4.2973223
• Log P: 4.2973228
• 摩尔折射率: 130.5018 cm^3
• 极化性: 48.61077 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.67
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 4