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

• ChemBase编号: 530914
• 分子式: C28H28N4O4
• 平均质量: 484.54632
• 单一同位素质量: 484.2110554
• SMILES: c1(C(=O)N2Cc3c(OCC2)cccc3)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCOc2c(C1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C28H28N4O4/c1-35-18-26(33)30-22-15-23(28(34)31-13-14-36-25-10-6-5-9-21(25)17-31)27-24(16-22)29-19-32(27)12-11-20-7-3-2-4-8-20/h2-10,15-16,19H,11-14,17-18H2,1H3,(H,30,33)
• InChIKey: FYTMSESQBNHCCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.374151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.186467
• LogD (pH = 7.4): 3.252242
• Log P: 3.2531726
• 摩尔折射率: 138.5278 cm^3
• 极化性: 53.077145 Å^3
• 极化表面积: 85.69 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: 6
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.67
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6