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

• ChemBase编号: 351233
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: N1(CC(COc2c(cc(CN(CC3CC3)C)cc2)OC)O)CCOCC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCOCC1)O)CN(CC1CC1)C
• InChI: InChI=1S/C20H32N2O4/c1-21(12-16-3-4-16)13-17-5-6-19(20(11-17)24-2)26-15-18(23)14-22-7-9-25-10-8-22/h5-6,11,16,18,23H,3-4,7-10,12-15H2,1-2H3
• InChIKey: BUHAXHOTKFVLKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078626
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8143082
• LogD (pH = 7.4): -0.34222063
• Log P: 1.5496864
• 摩尔折射率: 102.5252 cm^3
• 极化性: 40.368122 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: 1.91
• LOG S: -2.48
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 10