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

• ChemBase编号: 425303
• 分子式: C29H28N4O4S
• 平均质量: 528.62202
• 单一同位素质量: 528.1831264
• SMILES: c1(c(CN(C(=O)c2scnc2)Cc2cc3c(OCO3)cc2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(c1cncs1)N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H28N4O4S/c34-29(27-14-30-17-38-27)33(15-19-4-5-25-26(10-19)37-18-36-25)16-23-12-22-11-20-2-1-3-21(20)13-24(22)31-28(23)32-6-8-35-9-7-32/h4-5,10-14,17H,1-3,6-9,15-16,18H2
• InChIKey: PSQAUEKXZXZRLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.262833
• LogD (pH = 7.4): 4.7710667
• Log P: 4.7839913
• 摩尔折射率: 145.5335 cm^3
• 极化性: 56.002743 Å^3
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.89
• LOG S: -5.28
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 6