1-{5-methoxy-2-[({[4-(methylsulfanyl)phenyl]methyl}amino)methyl]phenoxy}-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 365349
• 分子式: C23H32N2O3S
• 平均质量: 416.57678
• 单一同位素质量: 416.21336389
• SMILES: c1(c(ccc(c1)OC)CNCc1ccc(SC)cc1)OCC(CN1CCCC1)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CNCc1ccc(cc1)SC
• InChI: InChI=1S/C23H32N2O3S/c1-27-21-8-7-19(15-24-14-18-5-9-22(29-2)10-6-18)23(13-21)28-17-20(26)16-25-11-3-4-12-25/h5-10,13,20,24,26H,3-4,11-12,14-17H2,1-2H3
• InChIKey: QQFYYMXMXUXQNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methoxy-2-[({[4-(methylsulfanyl)phenyl]methyl}amino)methyl]phenoxy}-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-{5-methoxy-2-[({[4-(methylsulfanyl)phenyl]methyl}amino)methyl]phenoxy}-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-[5-methoxy-2-({[4-(methylthio)benzyl]amino}methyl)phenoxy]-3-(1-pyrrolidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079117
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4965317
• LogD (pH = 7.4): 0.8483897
• Log P: 3.3630495
• 摩尔折射率: 121.1265 cm^3
• 极化性: 47.518456 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.15
• LOG S: -3.12
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9