N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-(morpholin-3-yl)acetamide

• ChemBase编号: 608773
• 分子式: C12H21N5O2
• 平均质量: 267.32744
• 单一同位素质量: 267.16952494
• SMILES: n1c(n(nc1C)CCNC(=O)CC1NCCOC1)C
• Canonical SMILES: O=C(CC1COCCN1)NCCn1nc(nc1C)C
• InChI: InChI=1S/C12H21N5O2/c1-9-15-10(2)17(16-9)5-3-14-12(18)7-11-8-19-6-4-13-11/h11,13H,3-8H2,1-2H3,(H,14,18)
• InChIKey: HEMUJHVLHRISTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-(morpholin-3-yl)acetamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(morpholin-3-yl)acetamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.376962
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.389438
• LogD (pH = 7.4): -1.6597333
• Log P: -1.0871761
• 摩尔折射率: 82.1726 cm^3
• 极化性: 27.262117 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.42
• LOG S: -0.39
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5