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

• ChemBase编号: 522597
• 分子式: C28H30N6O3
• 平均质量: 498.5762
• 单一同位素质量: 498.23793885
• SMILES: c1(n(c2c(n1)cc(C(=O)N1CC(N(CC1)C)c1ccccc1)cc2NC(=O)COC)C)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1cccnc1)C(=O)N1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C28H30N6O3/c1-32-12-13-34(17-24(32)19-8-5-4-6-9-19)28(36)21-14-22(30-25(35)18-37-3)26-23(15-21)31-27(33(26)2)20-10-7-11-29-16-20/h4-11,14-16,24H,12-13,17-18H2,1-3H3,(H,30,35)
• InChIKey: KBOSHZHHWKQDGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[1-methyl-5-(4-methyl-3-phenylpiperazine-1-carbonyl)-2-(pyridin-3-yl)-1H-1,3-benzodiazol-7-yl]acetamide
• IUPAC传统名: 2-methoxy-N-[3-methyl-6-(4-methyl-3-phenylpiperazine-1-carbonyl)-2-(pyridin-3-yl)-1,3-benzodiazol-4-yl]acetamide
• 别名: 2-methoxy-N-[1-methyl-5-[(4-methyl-3-phenyl-1-piperazinyl)carbonyl]-2-(3-pyridinyl)-1H-benzimidazol-7-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.53682
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8998483
• LogD (pH = 7.4): 2.1771348
• Log P: 2.2832189
• 摩尔折射率: 153.331 cm^3
• 极化性: 55.628754 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: 7
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.63
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5