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

• ChemBase编号: 646865
• 分子式: C18H23ClN4O3S
• 平均质量: 410.91822
• 单一同位素质量: 410.1179393
• SMILES: n1(c(nnc1SC)CN(Cc1c(cc2c(c1)OCO2)Cl)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(Cc1cc2OCOc2cc1Cl)C
• InChI: InChI=1S/C18H23ClN4O3S/c1-22(8-12-6-15-16(7-14(12)19)26-11-25-15)10-17-20-21-18(27-2)23(17)9-13-4-3-5-24-13/h6-7,13H,3-5,8-11H2,1-2H3
• InChIKey: RGAJOKUUPZVJTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}amine
• 别名: 1-(6-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-{[5-(methylthio)-4-(tetrahydro-2-furanylmethyl)-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): 2.6862953
• LogD (pH = 7.4): 2.8134825
• Log P: 2.8153708
• 摩尔折射率: 107.6666 cm^3
• 极化性: 41.29867 Å^3
• 极化表面积: 61.64 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: 1.11
• LOG S: -2.65
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 6