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

• ChemBase编号: 545609
• 分子式: C24H30N4O3S
• 平均质量: 454.585
• 单一同位素质量: 454.20386184
• SMILES: n1(c(nnc1SCC(C)C)CN(Cc1cc2c(OCCO2)cc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1SCC(C)C)CN(Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C24H30N4O3S/c1-17(2)16-32-24-26-25-23(28(24)19-6-5-7-20(13-19)29-4)15-27(3)14-18-8-9-21-22(12-18)31-11-10-30-21/h5-9,12-13,17H,10-11,14-16H2,1-4H3
• InChIKey: ALZWXRZCNNXIMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)({[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl})methylamine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)({[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl]methyl})methylamine
• 别名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl){[5-(isobutylthio)-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5420518
• LogD (pH = 7.4): 4.296665
• Log P: 4.3234487
• 摩尔折射率: 140.1511 cm^3
• 极化性: 50.437714 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: 3.79
• LOG S: -4.78
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 7