N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 501047
• 分子式: C30H34N4O6
• 平均质量: 546.61416
• 单一同位素质量: 546.24783483
• SMILES: c1(c(CN(C(=O)c2cc3c(OCO3)cc2)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc2c(c1)OCO2)CCCN1CCCC1=O)N1CCOCC1
• InChI: InChI=1S/C30H34N4O6/c1-37-24-7-5-21-16-23(29(31-25(21)18-24)33-12-14-38-15-13-33)19-34(11-3-10-32-9-2-4-28(32)35)30(36)22-6-8-26-27(17-22)40-20-39-26/h5-8,16-18H,2-4,9-15,19-20H2,1H3
• InChIKey: HLLIRFIEUDNDOV-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}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.1563606
• LogD (pH = 7.4): 2.6242423
• Log P: 2.6354308
• 摩尔折射率: 149.5614 cm^3
• 极化性: 58.032356 Å^3
• 极化表面积: 93.67 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: 7
• 质子供体: 0
• Log P: 3.73
• LOG S: -3.62
• 极化表面积: 93.67 Å^2
• 可自由旋转的化学键: 8