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

• ChemBase编号: 564244
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: c1(c(CN(C(=O)c2cc(OC)ccc2)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCCC1
• Canonical SMILES: COc1cccc(c1)C(=O)N(Cc1cc2ccc(cc2nc1N1CCCC1)OC)CC1CCCO1
• InChI: InChI=1S/C28H33N3O4/c1-33-23-8-5-7-21(16-23)28(32)31(19-25-9-6-14-35-25)18-22-15-20-10-11-24(34-2)17-26(20)29-27(22)30-12-3-4-13-30/h5,7-8,10-11,15-17,25H,3-4,6,9,12-14,18-19H2,1-2H3
• InChIKey: QIIBAWRYVFEMLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8555815
• LogD (pH = 7.4): 4.3524923
• Log P: 4.3649116
• 摩尔折射率: 136.9279 cm^3
• 极化性: 53.181522 Å^3
• 极化表面积: 64.13 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: 5
• 质子供体: 0
• Log P: 5.67
• LOG S: -5.03
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6