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

• ChemBase编号: 434062
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: n12c(nnc1cccc2)CNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1nnc2n1cccc2
• InChI: InChI=1S/C18H18N4O2/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/h1-7,9,14H,8,10-12H2,(H,19,23)
• InChIKey: IUYQDTXGDGRBAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-([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: 13.122077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0074548
• LogD (pH = 7.4): 1.0075676
• Log P: 1.0075699
• 摩尔折射率: 92.0258 cm^3
• 极化性: 34.206936 Å^3
• 极化表面积: 68.52 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: 2.18
• LOG S: -3.41
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3