N-[2-(2,3-dimethoxyphenyl)ethyl]-1-methylazepane-2-carboxamide

• ChemBase编号: 388693
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(C(=O)NCCc2c(c(OC)ccc2)OC)CCCCC1)C
• Canonical SMILES: COc1cccc(c1OC)CCNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C18H28N2O3/c1-20-13-6-4-5-9-15(20)18(21)19-12-11-14-8-7-10-16(22-2)17(14)23-3/h7-8,10,15H,4-6,9,11-13H2,1-3H3,(H,19,21)
• InChIKey: BPCSLYLRDOGSGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dimethoxyphenyl)ethyl]-1-methylazepane-2-carboxamide
• IUPAC传统名: N-[2-(2,3-dimethoxyphenyl)ethyl]-1-methylazepane-2-carboxamide
• 别名: N-[2-(2,3-dimethoxyphenyl)ethyl]-1-methylazepane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.433224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42523655
• LogD (pH = 7.4): 1.3466953
• Log P: 2.2895691
• 摩尔折射率: 91.5739 cm^3
• 极化性: 35.783978 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.88
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6