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

• ChemBase编号: 645945
• 分子式: C21H32N4O4
• 平均质量: 404.50318
• 单一同位素质量: 404.24235552
• SMILES: n1(c(ncc1)C)CCNCc1cc(c(OCC(CN2CCOCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCn2ccnc2C)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C21H32N4O4/c1-17-23-6-8-25(17)7-5-22-14-18-3-4-20(21(13-18)27-2)29-16-19(26)15-24-9-11-28-12-10-24/h3-4,6,8,13,19,22,26H,5,7,9-12,14-16H2,1-2H3
• InChIKey: WORHZOPCTAIHHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078624
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.558699
• LogD (pH = 7.4): -1.3626647
• Log P: 0.41605288
• 摩尔折射率: 111.6697 cm^3
• 极化性: 43.67377 Å^3
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.63
• LOG S: -1.7
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 10