N-({4-hydroxy-1-[4-(trifluoromethyl)benzoyl]azepan-4-yl}methyl)cyclopropanecarboxamide

• ChemBase编号: 637042
• 分子式: C19H23F3N2O3
• 平均质量: 384.3927296
• 单一同位素质量: 384.16607727
• SMILES: C(=O)(N1CCC(CNC(=O)C2CC2)(O)CCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N1CCCC(CC1)(O)CNC(=O)C1CC1
• InChI: InChI=1S/C19H23F3N2O3/c20-19(21,22)15-6-4-14(5-7-15)17(26)24-10-1-8-18(27,9-11-24)12-23-16(25)13-2-3-13/h4-7,13,27H,1-3,8-12H2,(H,23,25)
• InChIKey: TUCCADMDBKPYIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-hydroxy-1-[4-(trifluoromethyl)benzoyl]azepan-4-yl}methyl)cyclopropanecarboxamide
• IUPAC传统名: N-({4-hydroxy-1-[4-(trifluoromethyl)benzoyl]azepan-4-yl}methyl)cyclopropanecarboxamide
• 别名: N-({4-hydroxy-1-[4-(trifluoromethyl)benzoyl]-4-azepanyl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.3103695
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7099364
• LogD (pH = 7.4): 1.7099366
• Log P: 1.7099367
• 摩尔折射率: 93.9548 cm^3
• 极化性: 34.9677 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.38
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5