1-(diethylamino)-3-{2-methoxy-4-[({2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}amino)methyl]phenoxy}propan-2-ol

• ChemBase编号: 760546
• 分子式: C20H33N5O3S
• 平均质量: 423.57272
• 单一同位素质量: 423.23041094
• SMILES: n1(c(nnc1)SCCNCc1cc(c(OCC(CN(CC)CC)O)cc1)OC)C
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCCSc1nncn1C)O)CC
• InChI: InChI=1S/C20H33N5O3S/c1-5-25(6-2)13-17(26)14-28-18-8-7-16(11-19(18)27-4)12-21-9-10-29-20-23-22-15-24(20)3/h7-8,11,15,17,21,26H,5-6,9-10,12-14H2,1-4H3
• InChIKey: XVVWVIZAYUBAIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-{2-methoxy-4-[({2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}amino)methyl]phenoxy}propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-{2-methoxy-4-[({2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}amino)methyl]phenoxy}propan-2-ol
• 别名: 1-(diethylamino)-3-{2-methoxy-4-[({2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}amino)methyl]phenoxy}-2-propanol

理论计算性质

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.69
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 10

JChem

• 质子供体: 2
• LogD (pH = 5.5): -5.020295
• LogD (pH = 7.4): -2.0770688
• Log P: 1.3174345
• 摩尔折射率: 120.3033 cm^3
• 极化性: 45.976852 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true
• Acid pKa: 14.079083
• 质子受体: 7