1-[benzyl(methyl)amino]-3-(5-{[(cyclopropylmethyl)amino]methyl}-2-methoxyphenoxy)propan-2-ol

• ChemBase编号: 764950
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CNCC1CC1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCC1CC1
• InChI: InChI=1S/C23H32N2O3/c1-25(15-19-6-4-3-5-7-19)16-21(26)17-28-23-12-20(10-11-22(23)27-2)14-24-13-18-8-9-18/h3-7,10-12,18,21,24,26H,8-9,13-17H2,1-2H3
• InChIKey: YMBBXGALHPJVBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[benzyl(methyl)amino]-3-(5-{[(cyclopropylmethyl)amino]methyl}-2-methoxyphenoxy)propan-2-ol
• IUPAC传统名: 1-[benzyl(methyl)amino]-3-(5-{[(cyclopropylmethyl)amino]methyl}-2-methoxyphenoxy)propan-2-ol
• 别名: 1-[benzyl(methyl)amino]-3-(5-{[(cyclopropylmethyl)amino]methyl}-2-methoxyphenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.07887
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0072386
• LogD (pH = 7.4): -0.33524024
• Log P: 3.109612
• 摩尔折射率: 112.7686 cm^3
• 极化性: 44.48285 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: 3.27
• LOG S: -2.72
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 11