1-[2-methoxy-6-({[3-(methylsulfanyl)propyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 346226
• 分子式: C19H32N2O4S
• 平均质量: 384.53338
• 单一同位素质量: 384.20827851
• SMILES: c1(OCC(CN2CCOCC2)O)c(CNCCCSC)cccc1OC
• Canonical SMILES: CSCCCNCc1cccc(c1OCC(CN1CCOCC1)O)OC
• InChI: InChI=1S/C19H32N2O4S/c1-23-18-6-3-5-16(13-20-7-4-12-26-2)19(18)25-15-17(22)14-21-8-10-24-11-9-21/h3,5-6,17,20,22H,4,7-15H2,1-2H3
• InChIKey: FPVOQWIZRJRBBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-6-({[3-(methylsulfanyl)propyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-6-({[3-(methylsulfanyl)propyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-[2-methoxy-6-({[3-(methylthio)propyl]amino}methyl)phenoxy]-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078603
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7119846
• LogD (pH = 7.4): -0.29373482
• Log P: 1.3942976
• 摩尔折射率: 107.1258 cm^3
• 极化性: 42.31668 Å^3
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.6
• LOG S: -1.07
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 10