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

• ChemBase编号: 661960
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1C(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C16H19N5O2/c1-11-17-15(19-18-11)13-6-4-8-20(13)9-10-21-12-5-2-3-7-14(12)23-16(21)22/h2-3,5,7,13H,4,6,8-10H2,1H3,(H,17,18,19)
• InChIKey: FOLHCEQFOAIXQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.363355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7243272
• LogD (pH = 7.4): 1.6006572
• Log P: 1.5692
• 摩尔折射率: 86.111 cm^3
• 极化性: 32.45737 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.4
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 4