1-[4-(dimethylamino)azepan-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase编号: 735396
• 分子式: C17H26N2OS
• 平均质量: 306.46614
• 单一同位素质量: 306.17658446
• SMILES: C(=O)(N1CCC(N(C)C)CCC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C17H26N2OS/c1-18(2)15-5-4-11-19(12-10-15)17(20)13-14-6-8-16(21-3)9-7-14/h6-9,15H,4-5,10-13H2,1-3H3
• InChIKey: YXKYJGYLKYDPID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.0129827
• LogD (pH = 7.4): 0.058910765
• Log P: 2.4237895
• 摩尔折射率: 91.8358 cm^3
• 极化性: 35.642532 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: 2.53
• LOG S: -3.6
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4