N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 315452
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(ncnn1C)C(NC(=O)c1cc2nc(oc2cc1)C(C)C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1ccc2c(c1)nc(o2)C(C)C)C
• InChI: InChI=1S/C19H25N5O2/c1-11(2)8-15(17-20-10-21-24(17)5)22-18(25)13-6-7-16-14(9-13)23-19(26-16)12(3)4/h6-7,9-12,15H,8H2,1-5H3,(H,22,25)
• InChIKey: FBDIIRSAVWDVMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1,3-benzoxazole-5-carboxamide
• 别名: 2-isopropyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.422033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1225808
• LogD (pH = 7.4): 3.1226225
• Log P: 3.122623
• 摩尔折射率: 110.5249 cm^3
• 极化性: 38.59346 Å^3
• 极化表面积: 85.84 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: 1
• Log P: 2.41
• LOG S: -3.85
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6