2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide

• ChemBase编号: 729029
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n12c(nnc1CCCCC2)CNC(=O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C19H26N6O2/c26-19(21-14-17-23-22-16-6-2-1-3-8-25(16)17)18(15-5-4-7-20-13-15)24-9-11-27-12-10-24/h4-5,7,13,18H,1-3,6,8-12,14H2,(H,21,26)
• InChIKey: XJLHKCADGBTSSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide
• IUPAC传统名: 2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide
• 别名: 2-(4-morpholinyl)-2-(3-pyridinyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.67225
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.30665344
• LogD (pH = 7.4): -0.23426023
• Log P: -0.23325828
• 摩尔折射率: 102.6124 cm^3
• 极化性: 38.886887 Å^3
• 极化表面积: 85.17 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: 6
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.08
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5