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

• ChemBase编号: 563854
• 分子式: C26H25N5O4
• 平均质量: 471.5078
• 单一同位素质量: 471.19065431
• SMILES: c1(n(c2c(n1)cc(C(=O)N1Cc3c(OCC1)cccc3)cc2NC(=O)COC)C)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1cccnc1)C(=O)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C26H25N5O4/c1-30-24-20(28-23(32)16-34-2)12-19(13-21(24)29-25(30)17-7-5-9-27-14-17)26(33)31-10-11-35-22-8-4-3-6-18(22)15-31/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,28,32)
• InChIKey: FBWNZDQVSXFUQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[1-methyl-2-(pyridin-3-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1H-1,3-benzodiazol-7-yl]acetamide
• IUPAC传统名: N-[6-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-3-methyl-2-(pyridin-3-yl)-1,3-benzodiazol-4-yl]-2-methoxyacetamide
• 别名: N-[5-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylcarbonyl)-1-methyl-2-(3-pyridinyl)-1H-benzimidazol-7-yl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 11.53674
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.018373
• LogD (pH = 7.4): 2.0467324
• Log P: 2.047136
• 摩尔折射率: 142.1049 cm^3
• 极化性: 51.089233 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.53
• LOG S: -5.08
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 4