(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase编号: 767938
• 分子式: C20H23N5O2S
• 平均质量: 397.49392
• 单一同位素质量: 397.157246
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccncc1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H23N5O2S/c1-24(12-16-3-4-17-18(11-16)27-10-9-26-17)13-19-22-23-20(25(19)2)28-14-15-5-7-21-8-6-15/h3-8,11H,9-10,12-14H2,1-2H3
• InChIKey: DBTUHLXQIUZPBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methyl({4-methyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3203691
• LogD (pH = 7.4): 2.0652428
• Log P: 2.085659
• 摩尔折射率: 112.3025 cm^3
• 极化性: 42.581604 Å^3
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.52
• LOG S: -3.16
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 7