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

• ChemBase编号: 514460
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: n12c(nnc1CCCCC2)CNC(=O)CC1NCCOC1
• Canonical SMILES: O=C(CC1NCCOC1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C14H23N5O2/c20-14(8-11-10-21-7-5-15-11)16-9-13-18-17-12-4-2-1-3-6-19(12)13/h11,15H,1-10H2,(H,16,20)
• InChIKey: VWWWRINEHWTQSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-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-3-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide
• 别名: 2-(3-morpholinyl)-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: 13.428459
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.327599
• LogD (pH = 7.4): -1.6106554
• Log P: -1.0382833
• 摩尔折射率: 79.4863 cm^3
• 极化性: 30.216763 Å^3
• 极化表面积: 81.07 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: 2
• Log P: -1.58
• LOG S: -1.3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 4