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

• ChemBase编号: 545280
• 分子式: C29H35N3O6
• 平均质量: 521.6047
• 单一同位素质量: 521.25258586
• SMILES: c1(c(CN(C(=O)c2c(c(OC)ccc2)OC)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cccc(c1OC)OC)CC1CCCO1)N1CCOCC1
• InChI: InChI=1S/C29H35N3O6/c1-34-22-10-9-20-16-21(28(30-25(20)17-22)31-11-14-37-15-12-31)18-32(19-23-6-5-13-38-23)29(33)24-7-4-8-26(35-2)27(24)36-3/h4,7-10,16-17,23H,5-6,11-15,18-19H2,1-3H3
• InChIKey: GKDAFTCIQUPACM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethoxy-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 2,3-dimethoxy-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• 别名: 2,3-dimethoxy-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: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.1038802
• LogD (pH = 7.4): 3.571754
• Log P: 3.5829422
• 摩尔折射率: 144.9246 cm^3
• 极化性: 56.398106 Å^3
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.36
• LOG S: -4.39
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 6