N-[(3,4-dimethoxyphenyl)methyl]-4-(morpholin-4-yl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 823372
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: N(C(=O)c1ccc(N2CCOCC2)cc1)(Cc1cc(c(cc1)OC)OC)Cc1ncccc1
• Canonical SMILES: COc1ccc(cc1OC)CN(C(=O)c1ccc(cc1)N1CCOCC1)Cc1ccccn1
• InChI: InChI=1S/C26H29N3O4/c1-31-24-11-6-20(17-25(24)32-2)18-29(19-22-5-3-4-12-27-22)26(30)21-7-9-23(10-8-21)28-13-15-33-16-14-28/h3-12,17H,13-16,18-19H2,1-2H3
• InChIKey: ZKQPODDBWVOVQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-4-(morpholin-4-yl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-4-(morpholin-4-yl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: N-(3,4-dimethoxybenzyl)-4-(4-morpholinyl)-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1405241
• LogD (pH = 7.4): 3.1579576
• Log P: 3.1581848
• 摩尔折射率: 127.9054 cm^3
• 极化性: 48.632023 Å^3
• 极化表面积: 64.13 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: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -5.1
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6