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

• ChemBase编号: 566798
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(n(ccn1)C)CN(Cc1cc(OCC(CN2CCOCC2)O)ccc1)C
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CN(Cc1nccn1C)C
• InChI: InChI=1S/C20H30N4O3/c1-22(15-20-21-6-7-23(20)2)13-17-4-3-5-19(12-17)27-16-18(25)14-24-8-10-26-11-9-24/h3-7,12,18,25H,8-11,13-16H2,1-2H3
• InChIKey: BKCPWUIIJOFYTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078801
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4461173
• LogD (pH = 7.4): 0.68324363
• Log P: 0.8296261
• 摩尔折射率: 105.9111 cm^3
• 极化性: 41.22098 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.91
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 9