N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 464069
• 分子式: C30H30N4O4S
• 平均质量: 542.6486
• 单一同位素质量: 542.19877646
• SMILES: c1(c(CN(C(=O)c2scnc2)Cc2cc3c(OCO3)cc2)cc2c(n1)cc1c(c2)CCC1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc3CCCc3cc2cc1CN(C(=O)c1cncs1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H30N4O4S/c35-24-6-8-33(9-7-24)29-23(12-22-11-20-2-1-3-21(20)13-25(22)32-29)16-34(30(36)28-14-31-17-39-28)15-19-4-5-26-27(10-19)38-18-37-26/h4-5,10-14,17,24,35H,1-3,6-9,15-16,18H2
• InChIKey: JZQCTWDLYLRXQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[2-(4-hydroxy-1-piperidinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• Acid pKa: 15.177715
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.7692215
• LogD (pH = 7.4): 4.306268
• Log P: 4.3205514
• 摩尔折射率: 150.1833 cm^3
• 极化性: 57.770145 Å^3
• 极化表面积: 88.02 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 3.34
• LOG S: -6.33
• 极化表面积: 88.02 Å^2