1-(dimethylamino)-3-(4-{[methyl(thian-4-yl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 534563
• 分子式: C18H30N2O2S
• 平均质量: 338.508
• 单一同位素质量: 338.20279921
• SMILES: N(Cc1ccc(OCC(CN(C)C)O)cc1)(C1CCSCC1)C
• Canonical SMILES: CN(CC(COc1ccc(cc1)CN(C1CCSCC1)C)O)C
• InChI: InChI=1S/C18H30N2O2S/c1-19(2)13-17(21)14-22-18-6-4-15(5-7-18)12-20(3)16-8-10-23-11-9-16/h4-7,16-17,21H,8-14H2,1-3H3
• InChIKey: NEVHKWUMHQOZNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-3-(4-{[methyl(thian-4-yl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(dimethylamino)-3-(4-{[methyl(thian-4-yl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-(dimethylamino)-3-(4-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]methyl}phenoxy)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.080279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.402254
• LogD (pH = 7.4): -1.3867657
• Log P: 1.9979411
• 摩尔折射率: 99.4986 cm^3
• 极化性: 39.111023 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 2.3
• LOG S: -2.62
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8