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

• ChemBase编号: 563014
• 分子式: C28H28N4O4
• 平均质量: 484.54632
• 单一同位素质量: 484.2110554
• SMILES: n1(c(nc2c1c(NC(=O)CCOC)cc(C(=O)N1Cc3c(OCC1)cccc3)c2)c1ccccc1)C
• Canonical SMILES: COCCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C28H28N4O4/c1-31-26-22(29-25(33)12-14-35-2)16-21(17-23(26)30-27(31)19-8-4-3-5-9-19)28(34)32-13-15-36-24-11-7-6-10-20(24)18-32/h3-11,16-17H,12-15,18H2,1-2H3,(H,29,33)
• InChIKey: GOUAWGNVBNDETN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.283098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4768288
• LogD (pH = 7.4): 3.5014913
• Log P: 3.5018213
• 摩尔折射率: 148.9612 cm^3
• 极化性: 53.827465 Å^3
• 极化表面积: 85.69 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: 6
• 质子供体: 1
• Log P: 4.29
• LOG S: -6.2
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5