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

• ChemBase编号: 412277
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: c1(c(ccc(c1)OC)CNCc1cscc1)OCC(CN1CCCC1)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CNCc1cscc1
• InChI: InChI=1S/C20H28N2O3S/c1-24-19-5-4-17(12-21-11-16-6-9-26-15-16)20(10-19)25-14-18(23)13-22-7-2-3-8-22/h4-6,9-10,15,18,21,23H,2-3,7-8,11-14H2,1H3
• InChIKey: ITNOXOQDYAZKJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.5152743
• 摩尔折射率: 105.4734 cm^3
• 极化性: 41.27686 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.079117
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2113554
• LogD (pH = 7.4): 0.15798087

Provided by Chembridge

• Log P: 2.24
• LOG S: -2.31
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 2