1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-[(3-methoxyphenyl)sulfanyl]ethan-1-one

• ChemBase编号: 671560
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: N1(C(=O)CSc2cc(OC)ccc2)C[C@@H](N(C)C)CCCC1
• Canonical SMILES: COc1cccc(c1)SCC(=O)N1CCCC[C@@H](C1)N(C)C
• InChI: InChI=1S/C17H26N2O2S/c1-18(2)14-7-4-5-10-19(12-14)17(20)13-22-16-9-6-8-15(11-16)21-3/h6,8-9,11,14H,4-5,7,10,12-13H2,1-3H3/t14-/m0/s1
• InChIKey: RWZGOGUXEZBVRN-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-[(3-methoxyphenyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-[(3-methoxyphenyl)sulfanyl]ethanone
• 别名: (3S)-1-{[(3-methoxyphenyl)thio]acetyl}-N,N-dimethylazepan-3-amine

理论计算性质

JChem

• Acid pKa: 18.832539
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0210234
• LogD (pH = 7.4): 0.5726362
• Log P: 2.1796284
• 摩尔折射率: 92.9592 cm^3
• 极化性: 36.31297 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.69
• LOG S: -3.85
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5