2-methoxy-N-{1-methyl-2-phenyl-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1H-1,3-benzodiazol-7-yl}acetamide

• ChemBase编号: 581587
• 分子式: C28H30N6O3
• 平均质量: 498.5762
• 单一同位素质量: 498.23793885
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)N1CCN(Cc3cnccc3)CC1)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C28H30N6O3/c1-32-26-23(30-25(35)19-37-2)15-22(16-24(26)31-27(32)21-8-4-3-5-9-21)28(36)34-13-11-33(12-14-34)18-20-7-6-10-29-17-20/h3-10,15-17H,11-14,18-19H2,1-2H3,(H,30,35)
• InChIKey: ZNGSNIYJRMEFJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.539691
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4391196
• LogD (pH = 7.4): 2.1976213
• Log P: 2.2234519
• 摩尔折射率: 153.6608 cm^3
• 极化性: 55.622513 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.52
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 6