2-({[3-(dimethylamino)thiolan-3-yl]methyl}amino)-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 544727
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: C1(N(C)C)(CCSC1)CNCC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)CNCC1(CSCC1)N(C)C
• InChI: InChI=1S/C17H27N3O2S/c1-20(2)17(8-9-23-13-17)12-18-11-16(21)19-10-14-6-4-5-7-15(14)22-3/h4-7,18H,8-13H2,1-3H3,(H,19,21)
• InChIKey: SNFPGGQCLDDFJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(dimethylamino)thiolan-3-yl]methyl}amino)-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-({[3-(dimethylamino)thiolan-3-yl]methyl}amino)-N-[(2-methoxyphenyl)methyl]acetamide
• 别名: 2-({[3-(dimethylamino)tetrahydro-3-thienyl]methyl}amino)-N-(2-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.45079
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3270133
• LogD (pH = 7.4): -0.69728893
• Log P: 0.8478464
• 摩尔折射率: 96.2231 cm^3
• 极化性: 37.852562 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.24
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8