1-(2-methoxy-5-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol

• ChemBase编号: 768504
• 分子式: C22H34N4O3S
• 平均质量: 434.59536
• 单一同位素质量: 434.23516197
• SMILES: n1c(scc1)CN(Cc1cc(OCC(CN2CCN(CCC2)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCN(CC1)C)O)CN(Cc1nccs1)C
• InChI: InChI=1S/C22H34N4O3S/c1-24-8-4-9-26(11-10-24)15-19(27)17-29-21-13-18(5-6-20(21)28-3)14-25(2)16-22-23-7-12-30-22/h5-7,12-13,19,27H,4,8-11,14-17H2,1-3H3
• InChIKey: MHHNDVZNASSCFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-5-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• 别名: 1-(2-methoxy-5-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)-3-(4-methyl-1,4-diazepan-1-yl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078856
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.0628142
• LogD (pH = 7.4): -0.41055465
• Log P: 1.3511213
• 摩尔折射率: 121.5722 cm^3
• 极化性: 47.460613 Å^3
• 极化表面积: 61.3 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: 1
• Log P: 0.64
• LOG S: -0.66
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 9