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

• ChemBase编号: 397761
• 分子式: C28H33N3O5
• 平均质量: 491.57872
• 单一同位素质量: 491.24202117
• SMILES: c1(c(CN(C(=O)c2ccc(cc2)OC)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N(Cc1cc2ccc(cc2nc1N1CCOCC1)OC)CC1CCCO1
• InChI: InChI=1S/C28H33N3O5/c1-33-23-8-5-20(6-9-23)28(32)31(19-25-4-3-13-36-25)18-22-16-21-7-10-24(34-2)17-26(21)29-27(22)30-11-14-35-15-12-30/h5-10,16-17,25H,3-4,11-15,18-19H2,1-2H3
• InChIKey: VEOLCCBPIIEQNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 4-methoxy-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• 别名: 4-methoxy-N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.2615511
• LogD (pH = 7.4): 3.7294252
• Log P: 3.7406135
• 摩尔折射率: 138.4614 cm^3
• 极化性: 53.87135 Å^3
• 极化表面积: 73.36 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: 6
• 质子供体: 0
• Log P: 4.69
• LOG S: -4.12
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 6