1-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 543195
• 分子式: C19H32N2O3S
• 平均质量: 368.53398
• 单一同位素质量: 368.21336389
• SMILES: N(CC(COc1c(cc(CN2CCSCC2)cc1)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN1CCSCC1
• InChI: InChI=1S/C19H32N2O3S/c1-15(2)20(3)13-17(22)14-24-18-6-5-16(11-19(18)23-4)12-21-7-9-25-10-8-21/h5-6,11,15,17,22H,7-10,12-14H2,1-4H3
• InChIKey: OXJNNKVSKKVVDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-4-(4-thiomorpholinylmethyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1278744
• LogD (pH = 7.4): -0.061933994
• Log P: 2.1221514
• 摩尔折射率: 106.0362 cm^3
• 极化性: 41.62377 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -1.84
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7