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

• ChemBase编号: 739704
• 分子式: C20H32N2O3S
• 平均质量: 380.54468
• 单一同位素质量: 380.21336389
• SMILES: N1(CC(COc2c(cc(CN(CC3CC3)C)cc2)OC)O)CCSCC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCSCC1)O)CN(CC1CC1)C
• InChI: InChI=1S/C20H32N2O3S/c1-21(12-16-3-4-16)13-17-5-6-19(20(11-17)24-2)25-15-18(23)14-22-7-9-26-10-8-22/h5-6,11,16,18,23H,3-4,7-10,12-15H2,1-2H3
• InChIKey: RQUOBWFGUBUMIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.382113
• LogD (pH = 7.4): -0.20319171
• Log P: 2.1293457
• 摩尔折射率: 108.8108 cm^3
• 极化性: 42.73646 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.44
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10