N-{1-ethyl-7-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2-(pyridin-3-yl)-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide

• ChemBase编号: 346463
• 分子式: C25H32N6O4
• 平均质量: 480.55938
• 单一同位素质量: 480.24850353
• SMILES: c1(n(c2c(C(=O)N3CCN(CC3)CCOC)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cc(NC(=O)COC)cc2c1n(CC)c(n2)c1cccnc1
• InChI: InChI=1S/C25H32N6O4/c1-4-31-23-20(25(33)30-10-8-29(9-11-30)12-13-34-2)14-19(27-22(32)17-35-3)15-21(23)28-24(31)18-6-5-7-26-16-18/h5-7,14-16H,4,8-13,17H2,1-3H3,(H,27,32)
• InChIKey: GAJISKFVQQFLFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-ethyl-7-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2-(pyridin-3-yl)-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• IUPAC传统名: N-{1-ethyl-7-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2-(pyridin-3-yl)-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• 别名: N-[1-ethyl-7-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-2-(3-pyridinyl)-1H-benzimidazol-5-yl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.373018
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.56859356
• LogD (pH = 7.4): 0.7037817
• Log P: 0.8088112
• 摩尔折射率: 144.8403 cm^3
• 极化性: 52.252148 Å^3
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.99
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 6