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

• ChemBase编号: 351429
• 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)c2ccc(cc2)C)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(cc1)C)CC1CCCO1)N1CCOCC1
• InChI: InChI=1S/C28H33N3O4/c1-20-5-7-21(8-6-20)28(32)31(19-25-4-3-13-35-25)18-23-16-22-9-10-24(33-2)17-26(22)29-27(23)30-11-14-34-15-12-30/h5-10,16-17,25H,3-4,11-15,18-19H2,1-2H3
• InChIKey: WJSKSOZRALONMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-4-methyl-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-4-methyl-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-4-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): 3.932644
• LogD (pH = 7.4): 4.400518
• Log P: 4.411706
• 摩尔折射率: 137.0394 cm^3
• 极化性: 53.120274 Å^3
• 极化表面积: 64.13 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: 5
• 质子供体: 0
• Log P: 4.97
• LOG S: -4.83
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6