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

• ChemBase编号: 677869
• 分子式: C33H36N4O4
• 平均质量: 552.66334
• 单一同位素质量: 552.27365565
• SMILES: c1(c(CN(C(=O)c2c3c(ccc2)cccc3)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cccc2c1cccc2)CCCN1CCCC1=O)N1CCOCC1
• InChI: InChI=1S/C33H36N4O4/c1-40-27-13-12-25-21-26(32(34-30(25)22-27)36-17-19-41-20-18-36)23-37(16-6-15-35-14-5-11-31(35)38)33(39)29-10-4-8-24-7-2-3-9-28(24)29/h2-4,7-10,12-13,21-22H,5-6,11,14-20,23H2,1H3
• InChIKey: CXHYLENUCXJXDJ-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]naphthalene-1-carboxamide
• IUPAC传统名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]naphthalene-1-carboxamide
• 别名: N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1-naphthamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.522604
• LogD (pH = 7.4): 3.9904854
• Log P: 4.001674
• 摩尔折射率: 160.2447 cm^3
• 极化性: 63.08035 Å^3
• 极化表面积: 75.21 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: 0
• Log P: 5.11
• LOG S: -4.86
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8