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

• ChemBase编号: 417221
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: c1(n(ccn1)C)CNCc1cc(c(OCC(CN2CCCCCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCc2nccn2C)ccc1OCC(CN1CCCCCC1)O
• InChI: InChI=1S/C22H34N4O3/c1-25-12-9-24-22(25)15-23-14-18-7-8-20(21(13-18)28-2)29-17-19(27)16-26-10-5-3-4-6-11-26/h7-9,12-13,19,23,27H,3-6,10-11,14-17H2,1-2H3
• InChIKey: KWRBMKYMZWZWIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079024
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0978053
• LogD (pH = 7.4): -0.2000636
• Log P: 1.802342
• 摩尔折射率: 114.7481 cm^3
• 极化性: 44.887783 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.8
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 9