1-(5-{[(1-benzothiophen-2-ylmethyl)amino]methyl}-2-methoxyphenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 738063
• 分子式: C24H32N2O3S
• 平均质量: 428.58748
• 单一同位素质量: 428.21336389
• SMILES: s1c(cc2c1cccc2)CNCc1cc(OCC(CN(C(C)C)C)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CNCc1cc2c(s1)cccc2
• InChI: InChI=1S/C24H32N2O3S/c1-17(2)26(3)15-20(27)16-29-23-11-18(9-10-22(23)28-4)13-25-14-21-12-19-7-5-6-8-24(19)30-21/h5-12,17,20,25,27H,13-16H2,1-4H3
• InChIKey: MCUPCHHZRRATOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[(1-benzothiophen-2-ylmethyl)amino]methyl}-2-methoxyphenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-(5-{[(1-benzothiophen-2-ylmethyl)amino]methyl}-2-methoxyphenoxy)-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-(5-{[(1-benzothien-2-ylmethyl)amino]methyl}-2-methoxyphenoxy)-3-[isopropyl(methyl)amino]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1208382
• LogD (pH = 7.4): 0.93486774
• Log P: 4.110882
• 摩尔折射率: 123.1182 cm^3
• 极化性: 49.54197 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: 3.47
• LOG S: -3.89
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9