N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-1-benzoxepine-4-carboxamide

• ChemBase编号: 629329
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2=Cc3c(OC=C2)cccc3)C1)C1CC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)C1=Cc2ccccc2OC=C1
• InChI: InChI=1S/C21H24N2O4/c1-26-13-20(24)23-11-17(14-6-7-14)18(12-23)22-21(25)16-8-9-27-19-5-3-2-4-15(19)10-16/h2-5,8-10,14,17-18H,6-7,11-13H2,1H3,(H,22,25)/t17-,18+/m1/s1
• InChIKey: QFGIFHNDBOYLFA-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-1-benzoxepine-4-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(methoxyacetyl)pyrrolidin-3-yl]-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.181808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0959486
• LogD (pH = 7.4): 1.0959496
• Log P: 1.0959496
• 摩尔折射率: 102.0347 cm^3
• 极化性: 39.14849 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.92
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5