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

• ChemBase编号: 540745
• 分子式: C19H32N2O3S
• 平均质量: 368.53398
• 单一同位素质量: 368.21336389
• SMILES: N1(CC(COc2c(cc(cc2)CNCCCSC)OC)O)CCCC1
• Canonical SMILES: CSCCCNCc1ccc(c(c1)OC)OCC(CN1CCCC1)O
• InChI: InChI=1S/C19H32N2O3S/c1-23-19-12-16(13-20-8-5-11-25-2)6-7-18(19)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: COBNBZQNQRGJHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07896
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.2661805
• LogD (pH = 7.4): -1.4993824
• Log P: 2.0185955
• 摩尔折射率: 105.5923 cm^3
• 极化性: 41.621883 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: 2.26
• LOG S: -2.5
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10