(2E)-N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 332654
• 分子式: C27H31N3O3S
• 平均质量: 477.61834
• 单一同位素质量: 477.20861287
• SMILES: c1(c(CN(C(=O)/C=C/c2sccc2)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)/C=C/c1cccs1)CC1CCCO1)N1CCCC1
• InChI: InChI=1S/C27H31N3O3S/c1-32-22-9-8-20-16-21(27(28-25(20)17-22)29-12-2-3-13-29)18-30(19-23-6-4-14-33-23)26(31)11-10-24-7-5-15-34-24/h5,7-11,15-17,23H,2-4,6,12-14,18-19H2,1H3/b11-10+
• InChIKey: CCMQOFJTDVDZTQ-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-{[7-methoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-3-(2-thienyl)acrylamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.43139
• LogD (pH = 7.4): 4.928303
• Log P: 4.9407215
• 摩尔折射率: 137.1003 cm^3
• 极化性: 53.04827 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.79
• LOG S: -6.21
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7