N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 486289
• 分子式: C30H34N4O4
• 平均质量: 514.61536
• 单一同位素质量: 514.25800559
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)N(Cc2cc(OCCN3CCOCC3)ccc2)Cc2ncccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N1CCCC1=O)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C30H34N4O4/c35-29-11-5-13-34(29)27-9-4-7-25(21-27)30(36)33(23-26-8-1-2-12-31-26)22-24-6-3-10-28(20-24)38-19-16-32-14-17-37-18-15-32/h1-4,6-10,12,20-21H,5,11,13-19,22-23H2
• InChIKey: GRZZTMFEHHWLQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: N-{3-[2-(4-morpholinyl)ethoxy]benzyl}-3-(2-oxo-1-pyrrolidinyl)-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): 1.3532746
• LogD (pH = 7.4): 2.4828851
• Log P: 2.555236
• 摩尔折射率: 145.9069 cm^3
• 极化性: 56.17577 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.67
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 10