1-[5-methoxy-2-({[3-(methylsulfanyl)propyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 344795
• 分子式: C19H32N2O3S
• 平均质量: 368.53398
• 单一同位素质量: 368.21336389
• SMILES: c1(c(ccc(c1)OC)CNCCCSC)OCC(CN1CCCC1)O
• Canonical SMILES: CSCCCNCc1ccc(cc1OCC(CN1CCCC1)O)OC
• InChI: InChI=1S/C19H32N2O3S/c1-23-18-7-6-16(13-20-8-5-11-25-2)19(12-18)24-15-17(22)14-21-9-3-4-10-21/h6-7,12,17,20,22H,3-5,8-11,13-15H2,1-2H3
• InChIKey: CMUFRDIZVFRWGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-methoxy-2-({[3-(methylsulfanyl)propyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-methoxy-2-({[3-(methylsulfanyl)propyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-[5-methoxy-2-({[3-(methylthio)propyl]amino}methyl)phenoxy]-3-(1-pyrrolidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079121
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.2037325
• LogD (pH = 7.4): -1.1634849
• Log P: 2.0185955
• 摩尔折射率: 105.5923 cm^3
• 极化性: 41.620564 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 2.61
• LOG S: -2.31
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10