3-[(1-methylazepan-2-yl)formamido]-N-phenylpropanamide

• ChemBase编号: 453249
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(C(=O)NCCC(=O)Nc2ccccc2)CCCCC1)C
• Canonical SMILES: O=C(Nc1ccccc1)CCNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C17H25N3O2/c1-20-13-7-3-6-10-15(20)17(22)18-12-11-16(21)19-14-8-4-2-5-9-14/h2,4-5,8-9,15H,3,6-7,10-13H2,1H3,(H,18,22)(H,19,21)
• InChIKey: HDCPCZDDWKIFMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-methylazepan-2-yl)formamido]-N-phenylpropanamide
• IUPAC传统名: 3-[(1-methylazepan-2-yl)formamido]-N-phenylpropanamide
• 别名: N-(3-anilino-3-oxopropyl)-1-methylazepane-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.127584
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0163537
• LogD (pH = 7.4): 0.75235856
• Log P: 1.7410753
• 摩尔折射率: 88.3412 cm^3
• 极化性: 33.78751 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: 3
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.57
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5