1-[2-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-6-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 314144
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: n1c(c[nH]c1)CCNCc1c(OCC(CN2CCOCC2)O)c(OC)ccc1
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CNCCc1nc[nH]c1
• InChI: InChI=1S/C20H30N4O4/c1-26-19-4-2-3-16(11-21-6-5-17-12-22-15-23-17)20(19)28-14-18(25)13-24-7-9-27-10-8-24/h2-4,12,15,18,21,25H,5-11,13-14H2,1H3,(H,22,23)
• InChIKey: OOEIDHKSTHXHPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-6-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-6-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-[2-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-6-methoxyphenoxy]-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 13.925853
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.299554
• LogD (pH = 7.4): -1.2929528
• Log P: 0.31054896
• 摩尔折射率: 107.0331 cm^3
• 极化性: 41.916023 Å^3
• 极化表面积: 91.87 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: 7
• 质子供体: 3
• Log P: 0.13
• LOG S: -0.49
• 极化表面积: 91.87 Å^2
• 可自由旋转的化学键: 10