5-[3-cyclopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 666411
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n1(c(nc(n1)C1CC1)c1cc2n(c(=O)oc2cc1)C)c1ncccc1C
• Canonical SMILES: Cc1cccnc1n1nc(nc1c1ccc2c(c1)n(C)c(=O)o2)C1CC1
• InChI: InChI=1S/C19H17N5O2/c1-11-4-3-9-20-17(11)24-18(21-16(22-24)12-5-6-12)13-7-8-15-14(10-13)23(2)19(25)26-15/h3-4,7-10,12H,5-6H2,1-2H3
• InChIKey: LKNYEUFHIIMXMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-cyclopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 5-[5-cyclopropyl-2-(3-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-3-methyl-1,3-benzoxazol-2-one
• 别名: 5-[3-cyclopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-3-methyl-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): 3.5902631
• LogD (pH = 7.4): 3.5904384
• Log P: 3.5904405
• 摩尔折射率: 107.2389 cm^3
• 极化性: 36.528603 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.92
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 3