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

• ChemBase编号: 701323
• 分子式: C22H34N4O4
• 平均质量: 418.52976
• 单一同位素质量: 418.25800559
• SMILES: n1(c(ncc1)C)CCCNCc1cc(c(OCC(CN2CCOCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCCn2ccnc2C)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C22H34N4O4/c1-18-24-7-9-26(18)8-3-6-23-15-19-4-5-21(22(14-19)28-2)30-17-20(27)16-25-10-12-29-13-11-25/h4-5,7,9,14,20,23,27H,3,6,8,10-13,15-17H2,1-2H3
• InChIKey: HCEWJZQTHOYOCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078632
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.7757764
• LogD (pH = 7.4): -1.9391428
• Log P: 0.47601262
• 摩尔折射率: 116.5351 cm^3
• 极化性: 45.512535 Å^3
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.54
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 11