3-[2-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)ethyl]-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 761288
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: n1(c(nnc1SC)CC1CCN(CCn2c(=O)oc3c2cccc3)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H25N5O2S/c1-22-17(20-21-18(22)27-2)13-14-7-9-23(10-8-14)11-12-24-15-5-3-4-6-16(15)26-19(24)25/h3-6,14H,7-13H2,1-2H3
• InChIKey: AGEKJCHDTSKJJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)ethyl]-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-[2-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)ethyl]-1,3-benzoxazol-2-one
• 别名: 3-[2-(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)ethyl]-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.41699332
• LogD (pH = 7.4): 1.3569963
• Log P: 2.252927
• 摩尔折射率: 108.5111 cm^3
• 极化性: 40.973713 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.24
• 极化表面积: 69.09 Å^2
• 可自由旋转的化学键: 6