N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 418643
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n12c(nnc1CCCC2)CNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C18H22N4O2/c23-18(14-8-10-24-15-6-2-1-5-13(15)11-14)19-12-17-21-20-16-7-3-4-9-22(16)17/h1-2,5-6,14H,3-4,7-12H2,(H,19,23)
• InChIKey: SETDTXJNJLASSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2173195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.120726
• LogD (pH = 7.4): 1.1211033
• Log P: 1.1211087
• 摩尔折射率: 91.9359 cm^3
• 极化性: 34.550774 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.72
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3