N-{4-[2-(cyclopropylcarbamoyl)ethyl]phenyl}azocane-1-carboxamide

• ChemBase编号: 663401
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C(=O)(N1CCCCCCC1)Nc1ccc(CCC(=O)NC2CC2)cc1
• Canonical SMILES: O=C(NC1CC1)CCc1ccc(cc1)NC(=O)N1CCCCCCC1
• InChI: InChI=1S/C20H29N3O2/c24-19(21-17-11-12-17)13-8-16-6-9-18(10-7-16)22-20(25)23-14-4-2-1-3-5-15-23/h6-7,9-10,17H,1-5,8,11-15H2,(H,21,24)(H,22,25)
• InChIKey: SWQYCOLXHQJCJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-(cyclopropylcarbamoyl)ethyl]phenyl}azocane-1-carboxamide
• IUPAC传统名: N-{4-[2-(cyclopropylcarbamoyl)ethyl]phenyl}azocane-1-carboxamide
• 别名: N-{4-[3-(cyclopropylamino)-3-oxopropyl]phenyl}azocane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.407186
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.028881
• LogD (pH = 7.4): 3.0288808
• Log P: 3.028881
• 摩尔折射率: 100.5738 cm^3
• 极化性: 38.18954 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.63
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5