4-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 499147
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: [C@H]1([C@@H](c2c(nc([nH]2)CC)C)CN(C1)C)C(=O)N1Cc2c(OCC1)cccc2
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)N1CCOc2c(C1)cccc2)C)C
• InChI: InChI=1S/C21H28N4O2/c1-4-19-22-14(2)20(23-19)16-12-24(3)13-17(16)21(26)25-9-10-27-18-8-6-5-7-15(18)11-25/h5-8,16-17H,4,9-13H2,1-3H3,(H,22,23)/t16-,17-/m0/s1
• InChIKey: AVLLTNIURYYTHK-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methylpyrrolidine-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[(3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidin-3-yl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 14.671793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.871353
• LogD (pH = 7.4): -0.47202075
• Log P: 1.1512332
• 摩尔折射率: 105.4506 cm^3
• 极化性: 40.629997 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.02
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3