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

• ChemBase编号: 357445
• 分子式: C21H32N4O3S
• 平均质量: 420.56878
• 单一同位素质量: 420.2195119
• SMILES: c1(n(ccn1)C)SCCNCc1c(cc(cc1)OC)OCC(CN1CCCC1)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CNCCSc1nccn1C
• InChI: InChI=1S/C21H32N4O3S/c1-24-11-7-23-21(24)29-12-8-22-14-17-5-6-19(27-2)13-20(17)28-16-18(26)15-25-9-3-4-10-25/h5-7,11,13,18,22,26H,3-4,8-10,12,14-16H2,1-2H3
• InChIKey: UTNNHPNFVMACOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079118
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.149692
• LogD (pH = 7.4): -0.7616754
• Log P: 1.9700677
• 摩尔折射率: 118.1309 cm^3
• 极化性: 46.11513 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.05
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 11