4-[(4-{2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy}-3-methoxyphenyl)methyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 445912
• 分子式: C19H32N2O5S
• 平均质量: 400.53278
• 单一同位素质量: 400.20319313
• SMILES: S1(=O)(=O)CCN(CC1)Cc1cc(c(OCC(CN(C(C)C)C)O)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C19H32N2O5S/c1-15(2)20(3)13-17(22)14-26-18-6-5-16(11-19(18)25-4)12-21-7-9-27(23,24)10-8-21/h5-6,11,15,17,22H,7-10,12-14H2,1-4H3
• InChIKey: PLNZKEPMMJMRQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy}-3-methoxyphenyl)methyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[(4-{2-hydroxy-3-[isopropyl(methyl)amino]propoxy}-3-methoxyphenyl)methyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 1-{4-[(1,1-dioxidothiomorpholin-4-yl)methyl]-2-methoxyphenoxy}-3-[isopropyl(methyl)amino]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.891558
• LogD (pH = 7.4): -1.4389265
• Log P: 0.4213494
• 摩尔折射率: 106.2779 cm^3
• 极化性: 42.75467 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.49
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 9