1-[2-methoxy-4-({[(3-methylphenyl)methyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 687014
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: N1(CC(COc2c(cc(cc2)CNCc2cc(ccc2)C)OC)O)CCOCC1
• Canonical SMILES: COc1cc(CNCc2cccc(c2)C)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C23H32N2O4/c1-18-4-3-5-19(12-18)14-24-15-20-6-7-22(23(13-20)27-2)29-17-21(26)16-25-8-10-28-11-9-25/h3-7,12-13,21,24,26H,8-11,14-17H2,1-2H3
• InChIKey: HMDPGXOMKKIJLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-4-({[(3-methylphenyl)methyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-4-({[(3-methylphenyl)methyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-(2-methoxy-4-{[(3-methylbenzyl)amino]methyl}phenoxy)-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078623
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4539062
• LogD (pH = 7.4): 1.0531677
• Log P: 2.6239557
• 摩尔折射率: 114.9423 cm^3
• 极化性: 45.086227 Å^3
• 极化表面积: 63.19 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: 2
• Log P: 2.09
• LOG S: -2.44
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 9