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

• ChemBase编号: 732123
• 分子式: C28H28N4O4
• 平均质量: 484.54632
• 单一同位素质量: 484.2110554
• SMILES: n1c(n(c2c1cc(C(=O)N1Cc3c(OCC1)cccc3)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: COc1ccccc1C(=O)Nc1cc(cc2c1n(C)c(n2)CC)C(=O)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C28H28N4O4/c1-4-25-29-21-15-19(28(34)32-13-14-36-23-11-7-5-9-18(23)17-32)16-22(26(21)31(25)2)30-27(33)20-10-6-8-12-24(20)35-3/h5-12,15-16H,4,13-14,17H2,1-3H3,(H,30,33)
• InChIKey: KJMFHJISCAATSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.420942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7280126
• LogD (pH = 7.4): 3.9308705
• Log P: 3.9342635
• 摩尔折射率: 138.9081 cm^3
• 极化性: 53.03526 Å^3
• 极化表面积: 85.69 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: 6
• 质子供体: 1
• Log P: 4.51
• LOG S: -6.29
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 3