1-[4-(dimethylamino)azepan-1-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethan-1-one

• ChemBase编号: 553683
• 分子式: C19H30N2OS
• 平均质量: 334.5193
• 单一同位素质量: 334.20788459
• SMILES: N1(C(=O)CSCc2cc(cc(c2)C)C)CCC(N(C)C)CCC1
• Canonical SMILES: Cc1cc(CSCC(=O)N2CCCC(CC2)N(C)C)cc(c1)C
• InChI: InChI=1S/C19H30N2OS/c1-15-10-16(2)12-17(11-15)13-23-14-19(22)21-8-5-6-18(7-9-21)20(3)4/h10-12,18H,5-9,13-14H2,1-4H3
• InChIKey: DXJAAYGICZOMHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)azepan-1-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)azepan-1-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethanone
• 别名: 1-{[(3,5-dimethylbenzyl)thio]acetyl}-N,N-dimethyl-4-azepanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.21442708
• LogD (pH = 7.4): 0.85746646
• Log P: 3.222345
• 摩尔折射率: 101.5794 cm^3
• 极化性: 39.19892 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.83
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5