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

• ChemBase编号: 516026
• 分子式: C21H32N4O4
• 平均质量: 404.50318
• 单一同位素质量: 404.24235552
• SMILES: n1c([nH]cc1C)CN(Cc1cc(c(OCC(CN2CCOCC2)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCOCC1)O)CN(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C21H32N4O4/c1-16-11-22-21(23-16)14-24(2)12-17-4-5-19(20(10-17)27-3)29-15-18(26)13-25-6-8-28-9-7-25/h4-5,10-11,18,26H,6-9,12-15H2,1-3H3,(H,22,23)
• InChIKey: IFXVMVPNADBJNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.742242
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6221355
• LogD (pH = 7.4): 0.45464402
• Log P: 0.5796489
• 摩尔折射率: 112.0691 cm^3
• 极化性: 43.75277 Å^3
• 极化表面积: 83.08 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: 7
• 质子供体: 2
• Log P: 0.76
• LOG S: -1.11
• 极化表面积: 83.08 Å^2
• 可自由旋转的化学键: 9