N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-4-methyl-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 821167
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: c1(c(CN(C(=O)c2ccc(cc2)C)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(cc1)C)CC1CCCO1)N1CCCC1
• InChI: InChI=1S/C28H33N3O3/c1-20-7-9-21(10-8-20)28(32)31(19-25-6-5-15-34-25)18-23-16-22-11-12-24(33-2)17-26(22)29-27(23)30-13-3-4-14-30/h7-12,16-17,25H,3-6,13-15,18-19H2,1-2H3
• InChIKey: BIGOODHFSMGNJV-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}-4-methyl-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-4-methyl-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-{[7-methoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-4-methyl-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.5266743
• LogD (pH = 7.4): 5.0235853
• Log P: 5.036004
• 摩尔折射率: 135.5059 cm^3
• 极化性: 52.438446 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.95
• LOG S: -5.78
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6