N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 328760
• 分子式: C28H31N3O5
• 平均质量: 489.56284
• 单一同位素质量: 489.22637111
• SMILES: c1(c(CN(C(=O)c2cc3c(OCO3)cc2)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc2c(c1)OCO2)CC1CCCO1)N1CCCC1
• InChI: InChI=1S/C28H31N3O5/c1-33-22-8-6-19-13-21(27(29-24(19)15-22)30-10-2-3-11-30)16-31(17-23-5-4-12-34-23)28(32)20-7-9-25-26(14-20)36-18-35-25/h6-9,13-15,23H,2-5,10-12,16-18H2,1H3
• InChIKey: HUEZKCPBEOTXBE-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}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[7-methoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.6364863
• LogD (pH = 7.4): 4.133397
• Log P: 4.1458163
• 摩尔折射率: 136.2316 cm^3
• 极化性: 53.126453 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.24
• LOG S: -4.55
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 6