N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-4-(morpholin-4-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 746098
• 分子式: C27H28ClN3O3
• 平均质量: 477.98252
• 单一同位素质量: 477.18191945
• SMILES: N(C(=O)c1ccc(N2CCOCC2)cc1)(Cc1cnccc1)Cc1ccc(OCC(=C)Cl)cc1
• Canonical SMILES: ClC(=C)COc1ccc(cc1)CN(C(=O)c1ccc(cc1)N1CCOCC1)Cc1cccnc1
• InChI: InChI=1S/C27H28ClN3O3/c1-21(28)20-34-26-10-4-22(5-11-26)18-31(19-23-3-2-12-29-17-23)27(32)24-6-8-25(9-7-24)30-13-15-33-16-14-30/h2-12,17H,1,13-16,18-20H2
• InChIKey: BAFNAAMJUHWZST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-4-(morpholin-4-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-4-(morpholin-4-yl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-{4-[(2-chloro-2-propen-1-yl)oxy]benzyl}-4-(4-morpholinyl)-N-(3-pyridinylmethyl)benzamide

理论计算性质

Provided by Chembridge

• LOG S: -5.41
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 0
• Log P: 3.87

JChem

• 摩尔折射率: 135.8433 cm^3
• 极化性: 51.381214 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1301446
• LogD (pH = 7.4): 4.201388
• Log P: 4.2023973