[(7-methoxy-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: 413513
• 分子式: C22H26N4O4S
• 平均质量: 442.53124
• 单一同位素质量: 442.16747633
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1cc2c(c(c1)OC)OCO2)C)C
• Canonical SMILES: COc1cc(CN(Cc2nnc(n2C)SCCOc2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C22H26N4O4S/c1-25(13-16-11-18(27-3)21-19(12-16)29-15-30-21)14-20-23-24-22(26(20)2)31-10-9-28-17-7-5-4-6-8-17/h4-8,11-12H,9-10,13-15H2,1-3H3
• InChIKey: HWOFDLKDSIMLLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(7-methoxy-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: [(7-methoxy-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-(7-methoxy-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.531919
• LogD (pH = 7.4): 3.0082362
• Log P: 3.0194302
• 摩尔折射率: 121.8257 cm^3
• 极化性: 46.688168 Å^3
• 极化表面积: 70.87 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: 8
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.16
• 极化表面积: 70.87 Å^2
• 可自由旋转的化学键: 9