1-[4-(dimethylamino)azepan-1-yl]-2-[(2-methylphenyl)sulfanyl]ethan-1-one

• ChemBase编号: 475209
• 分子式: C17H26N2OS
• 平均质量: 306.46614
• 单一同位素质量: 306.17658446
• SMILES: N1(C(=O)CSc2c(C)cccc2)CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)CSc1ccccc1C)C
• InChI: InChI=1S/C17H26N2OS/c1-14-7-4-5-9-16(14)21-13-17(20)19-11-6-8-15(10-12-19)18(2)3/h4-5,7,9,15H,6,8,10-13H2,1-3H3
• InChIKey: PWRKUGHCBCFTPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)azepan-1-yl]-2-[(2-methylphenyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)azepan-1-yl]-2-[(2-methylphenyl)sulfanyl]ethanone
• 别名: N,N-dimethyl-1-{[(2-methylphenyl)thio]acetyl}-4-azepanamine

理论计算性质

JChem

• Acid pKa: 18.847548
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.97066015
• LogD (pH = 7.4): 0.10123337
• Log P: 2.4661121
• 摩尔折射率: 91.8016 cm^3
• 极化性: 35.56982 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.98
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4