1-(4-{[(dicyclopropylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 739011
• 分子式: C22H34N2O3S
• 平均质量: 406.58196
• 单一同位素质量: 406.22901396
• SMILES: C1(C(C2CC2)NCc2cc(c(OCC(CN3CCSCC3)O)cc2)OC)CC1
• Canonical SMILES: COc1cc(CNC(C2CC2)C2CC2)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C22H34N2O3S/c1-26-21-12-16(13-23-22(17-3-4-17)18-5-6-18)2-7-20(21)27-15-19(25)14-24-8-10-28-11-9-24/h2,7,12,17-19,22-23,25H,3-6,8-11,13-15H2,1H3
• InChIKey: ZPQLWKUUBMSLAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(dicyclopropylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(4-{[(dicyclopropylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-(4-{[(dicyclopropylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(4-thiomorpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078836
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8399973
• LogD (pH = 7.4): -0.4252596
• Log P: 2.586642
• 摩尔折射率: 115.1283 cm^3
• 极化性: 45.69133 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.89
• LOG S: -2.93
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10