[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase编号: 818538
• 分子式: C21H23ClN4O3S
• 平均质量: 446.95032
• 单一同位素质量: 446.1179393
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1c(cc2c(c1)OCO2)Cl)C)C
• Canonical SMILES: CN(Cc1cc2OCOc2cc1Cl)Cc1nnc(n1C)SCCOc1ccccc1
• InChI: InChI=1S/C21H23ClN4O3S/c1-25(12-15-10-18-19(11-17(15)22)29-14-28-18)13-20-23-24-21(26(20)2)30-9-8-27-16-6-4-3-5-7-16/h3-7,10-11H,8-9,12-14H2,1-2H3
• InChIKey: WQWWZENVNSOLRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: 1-(6-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-({4-methyl-5-[(2-phenoxyethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6510196
• LogD (pH = 7.4): 3.77924
• Log P: 3.781146
• 摩尔折射率: 120.1673 cm^3
• 极化性: 46.04713 Å^3
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.89
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 9