1-(2-{[(cyclobutylmethyl)(methyl)amino]methyl}-6-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 329652
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: c1(c(OCC(CN2CCOCC2)O)c(OC)ccc1)CN(CC1CCC1)C
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CN(CC1CCC1)C
• InChI: InChI=1S/C21H34N2O4/c1-22(13-17-5-3-6-17)14-18-7-4-8-20(25-2)21(18)27-16-19(24)15-23-9-11-26-12-10-23/h4,7-8,17,19,24H,3,5-6,9-16H2,1-2H3
• InChIKey: RHVVOZSJITWFPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(cyclobutylmethyl)(methyl)amino]methyl}-6-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(2-{[(cyclobutylmethyl)(methyl)amino]methyl}-6-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-(2-{[(cyclobutylmethyl)(methyl)amino]methyl}-6-methoxyphenoxy)-3-morpholin-4-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078601
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.09466
• LogD (pH = 7.4): 0.5914482
• Log P: 1.9942551
• 摩尔折射率: 107.1262 cm^3
• 极化性: 42.20895 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