N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2,3-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-indole-7-carboxamide

• ChemBase编号: 511900
• 分子式: C33H39N5O4
• 平均质量: 569.69386
• 单一同位素质量: 569.30020475
• SMILES: c12[nH]c(c(c2cccc1C(=O)N(Cc1c(nc2c(c1)ccc(c2)OC)N1CCOCC1)CCCN1C(=O)CCC1)C)C
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cccc2c1[nH]c(c2C)C)CCCN1CCCC1=O)N1CCOCC1
• InChI: InChI=1S/C33H39N5O4/c1-22-23(2)34-31-27(22)7-4-8-28(31)33(40)38(14-6-13-36-12-5-9-30(36)39)21-25-19-24-10-11-26(41-3)20-29(24)35-32(25)37-15-17-42-18-16-37/h4,7-8,10-11,19-20,34H,5-6,9,12-18,21H2,1-3H3
• InChIKey: CACVOKJSVRXYHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2,3-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-indole-7-carboxamide
• IUPAC传统名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2,3-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-indole-7-carboxamide
• 别名: N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-2,3-dimethyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.081356
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.344872
• LogD (pH = 7.4): 3.8127534
• Log P: 3.823942
• 摩尔折射率: 165.0719 cm^3
• 极化性: 64.29511 Å^3
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.18
• LOG S: -5.99
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 8