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

• ChemBase编号: 364794
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: n1c(n(nc1C)CCNC(=O)CC1N(C(=O)CCc2cnccc2)CCOC1)C
• Canonical SMILES: O=C(CC1COCCN1C(=O)CCc1cccnc1)NCCn1nc(nc1C)C
• InChI: InChI=1S/C20H28N6O3/c1-15-23-16(2)26(24-15)9-8-22-19(27)12-18-14-29-11-10-25(18)20(28)6-5-17-4-3-7-21-13-17/h3-4,7,13,18H,5-6,8-12,14H2,1-2H3,(H,22,27)
• InChIKey: KIFKOIMVIHGBEK-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-{4-[3-(pyridin-3-yl)propanoyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-2-{4-[3-(pyridin-3-yl)propanoyl]morpholin-3-yl}acetamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-{4-[3-(3-pyridinyl)propanoyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.190038
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.46712965
• LogD (pH = 7.4): -0.37489742
• Log P: -0.37355402
• 摩尔折射率: 118.9045 cm^3
• 极化性: 41.16438 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.93
• LOG S: -1.33
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 8