(3S)-1-[5-(4-methoxyphenyl)furan-2-carbonyl]-N,N-dimethylazepan-3-amine

• ChemBase编号: 429901
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(C(=O)N2C[C@@H](N(C)C)CCCC2)oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCCC[C@@H](C1)N(C)C
• InChI: InChI=1S/C20H26N2O3/c1-21(2)16-6-4-5-13-22(14-16)20(23)19-12-11-18(25-19)15-7-9-17(24-3)10-8-15/h7-12,16H,4-6,13-14H2,1-3H3/t16-/m0/s1
• InChIKey: LGQYAJQWNZTVFG-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[5-(4-methoxyphenyl)furan-2-carbonyl]-N,N-dimethylazepan-3-amine
• IUPAC传统名: (3S)-1-[5-(4-methoxyphenyl)furan-2-carbonyl]-N,N-dimethylazepan-3-amine
• 别名: (3S)-1-[5-(4-methoxyphenyl)-2-furoyl]-N,N-dimethylazepan-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5305729
• LogD (pH = 7.4): 1.0633287
• Log P: 2.669818
• 摩尔折射率: 98.6289 cm^3
• 极化性: 39.034344 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.18
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4