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

• ChemBase编号: 441691
• 分子式: C27H30ClN3O4
• 平均质量: 495.9978
• 单一同位素质量: 495.19248414
• SMILES: c1(c(CN(C(=O)c2cc(Cl)ccc2)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cccc(c1)Cl)CC1CCCO1)N1CCOCC1
• InChI: InChI=1S/C27H30ClN3O4/c1-33-23-8-7-19-14-21(26(29-25(19)16-23)30-9-12-34-13-10-30)17-31(18-24-6-3-11-35-24)27(32)20-4-2-5-22(28)15-20/h2,4-5,7-8,14-16,24H,3,6,9-13,17-18H2,1H3
• InChIKey: AXAJIUOBAQLRBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 3-chloro-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• 别名: 3-chloro-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.0232673
• LogD (pH = 7.4): 4.4911413
• Log P: 4.5023293
• 摩尔折射率: 136.803 cm^3
• 极化性: 53.22182 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: 5.26
• LOG S: -5.22
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6