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

• ChemBase编号: 789648
• 分子式: C26H38N2O3
• 平均质量: 426.59152
• 单一同位素质量: 426.28824309
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CN(CC1CC1)CCC)OC
• Canonical SMILES: CCCN(Cc1ccc(c(c1)OCC(CN(Cc1ccccc1)C)O)OC)CC1CC1
• InChI: InChI=1S/C26H38N2O3/c1-4-14-28(17-22-10-11-22)18-23-12-13-25(30-3)26(15-23)31-20-24(29)19-27(2)16-21-8-6-5-7-9-21/h5-9,12-13,15,22,24,29H,4,10-11,14,16-20H2,1-3H3
• InChIKey: WSJLLVCISRWGKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9838573
• LogD (pH = 7.4): 0.8278
• Log P: 4.37199
• 摩尔折射率: 127.3359 cm^3
• 极化性: 50.016933 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.79
• LOG S: -3.36
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 11