1-[2-methoxy-5-({[3-(2-methyl-1H-imidazol-1-yl)propyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 818230
• 分子式: C22H36N4O3
• 平均质量: 404.54624
• 单一同位素质量: 404.27874103
• SMILES: n1(c(ncc1)C)CCCNCc1cc(OCC(CN(C(C)C)C)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CNCCCn1ccnc1C
• InChI: InChI=1S/C22H36N4O3/c1-17(2)25(4)15-20(27)16-29-22-13-19(7-8-21(22)28-5)14-23-9-6-11-26-12-10-24-18(26)3/h7-8,10,12-13,17,20,23,27H,6,9,11,14-16H2,1-5H3
• InChIKey: OVFHIJHPDXVYPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({[3-(2-methyl-1H-imidazol-1-yl)propyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-5-({[3-(2-methylimidazol-1-yl)propyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-5-({[3-(2-methyl-1H-imidazol-1-yl)propyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079119
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.036049
• LogD (pH = 7.4): -2.7537534
• Log P: 1.4678961
• 摩尔折射率: 116.628 cm^3
• 极化性: 45.54104 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.79
• LOG S: -2.82
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 11