2-methoxy-N-[1-methyl-7-(2-methyl-4-phenylpiperazine-1-carbonyl)-2-(pyridin-4-yl)-1H-1,3-benzodiazol-5-yl]acetamide

• ChemBase编号: 424912
• 分子式: C28H30N6O3
• 平均质量: 498.5762
• 单一同位素质量: 498.23793885
• SMILES: n1(c(nc2c1c(C(=O)N1C(CN(CC1)c1ccccc1)C)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCN(CC1C)c1ccccc1)C)c1ccncc1
• InChI: InChI=1S/C28H30N6O3/c1-19-17-33(22-7-5-4-6-8-22)13-14-34(19)28(36)23-15-21(30-25(35)18-37-3)16-24-26(23)32(2)27(31-24)20-9-11-29-12-10-20/h4-12,15-16,19H,13-14,17-18H2,1-3H3,(H,30,35)
• InChIKey: ADDXSTKAPGKRKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[1-methyl-7-(2-methyl-4-phenylpiperazine-1-carbonyl)-2-(pyridin-4-yl)-1H-1,3-benzodiazol-5-yl]acetamide
• IUPAC传统名: 2-methoxy-N-[1-methyl-7-(2-methyl-4-phenylpiperazine-1-carbonyl)-2-(pyridin-4-yl)-1,3-benzodiazol-5-yl]acetamide
• 别名: 2-methoxy-N-[1-methyl-7-[(2-methyl-4-phenyl-1-piperazinyl)carbonyl]-2-(4-pyridinyl)-1H-benzimidazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.37299
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7666466
• LogD (pH = 7.4): 2.8061526
• Log P: 2.806674
• 摩尔折射率: 153.9655 cm^3
• 极化性: 55.24096 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -5.83
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5