1-(4-{[(cyclobutylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 736260
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: N1(CC(COc2c(cc(CN(CC3CCC3)C)cc2)OC)O)CCOCC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCOCC1)O)CN(CC1CCC1)C
• InChI: InChI=1S/C21H34N2O4/c1-22(13-17-4-3-5-17)14-18-6-7-20(21(12-18)25-2)27-16-19(24)15-23-8-10-26-11-9-23/h6-7,12,17,19,24H,3-5,8-11,13-16H2,1-2H3
• InChIKey: HOXCZWUXRINCOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(cyclobutylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(4-{[(cyclobutylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-(4-{[(cyclobutylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)-3-morpholin-4-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078628
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4045665
• LogD (pH = 7.4): 0.0032322563
• Log P: 1.9942551
• 摩尔折射率: 107.1262 cm^3
• 极化性: 42.20871 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.07
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 10