N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-3-(2-methoxyphenyl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 343111
• 分子式: C30H37N3O4
• 平均质量: 503.63248
• 单一同位素质量: 503.27840668
• SMILES: c1(c(CN(C(=O)CCc2c(OC)cccc2)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)CCc1ccccc1OC)CC1CCCO1)N1CCCC1
• InChI: InChI=1S/C30H37N3O4/c1-35-25-13-11-23-18-24(30(31-27(23)19-25)32-15-5-6-16-32)20-33(21-26-9-7-17-37-26)29(34)14-12-22-8-3-4-10-28(22)36-2/h3-4,8,10-11,13,18-19,26H,5-7,9,12,14-17,20-21H2,1-2H3
• InChIKey: RRCQQSLDHGSORD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-3-(2-methoxyphenyl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-3-(2-methoxyphenyl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-(2-methoxyphenyl)-N-{[7-methoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.2802634
• LogD (pH = 7.4): 4.7772245
• Log P: 4.789645
• 摩尔折射率: 145.5803 cm^3
• 极化性: 57.087666 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.82
• LOG S: -6.2
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 8