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

• ChemBase编号: 393446
• 分子式: C27H27N5O4
• 平均质量: 485.53438
• 单一同位素质量: 485.20630437
• SMILES: c1(n(c2c(C(=O)N3Cc4c(OCC3)cccc4)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCOc2c(C1)cccc2)CC)c1cccnc1
• InChI: InChI=1S/C27H27N5O4/c1-3-32-25-21(27(34)31-11-12-36-23-9-5-4-7-19(23)16-31)13-20(29-24(33)17-35-2)14-22(25)30-26(32)18-8-6-10-28-15-18/h4-10,13-15H,3,11-12,16-17H2,1-2H3,(H,29,33)
• InChIKey: SXTMDAJDQRXTAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.37292
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3782368
• LogD (pH = 7.4): 2.403607
• Log P: 2.403944
• 摩尔折射率: 146.8535 cm^3
• 极化性: 52.931797 Å^3
• 极化表面积: 98.58 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: 3.06
• LOG S: -5.11
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 4