N-(1H-1,3-benzodiazol-2-ylmethyl)-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]acetamide

• ChemBase编号: 457198
• 分子式: C31H31N5O3
• 平均质量: 521.60954
• 单一同位素质量: 521.24268988
• SMILES: n1c([nH]c2c1cccc2)CNC(=O)COc1c(cc(c2c3c(nc(c2)C)cccc3)cc1)CN1CCOCC1
• Canonical SMILES: O=C(COc1ccc(cc1CN1CCOCC1)c1cc(C)nc2c1cccc2)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C31H31N5O3/c1-21-16-25(24-6-2-3-7-26(24)33-21)22-10-11-29(23(17-22)19-36-12-14-38-15-13-36)39-20-31(37)32-18-30-34-27-8-4-5-9-28(27)35-30/h2-11,16-17H,12-15,18-20H2,1H3,(H,32,37)(H,34,35)
• InChIKey: MQUYYMBMLQKKDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]acetamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]acetamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-2-[4-(2-methyl-4-quinolinyl)-2-(4-morpholinylmethyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 11.461777
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.033323
• LogD (pH = 7.4): 3.3877687
• Log P: 3.4533355
• 摩尔折射率: 149.441 cm^3
• 极化性: 61.74843 Å^3
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.24
• LOG S: -5.2
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 8