N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 333867
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1c(n[nH]c1CNC(=O)C1Cc2c(OCC1)cccc2)c1ccncc1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C19H19N5O2/c25-19(15-7-10-26-16-4-2-1-3-14(16)11-15)21-12-17-22-18(24-23-17)13-5-8-20-9-6-13/h1-6,8-9,15H,7,10-12H2,(H,21,25)(H,22,23,24)
• InChIKey: GXRKHCQQGHWWEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.764118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0305533
• LogD (pH = 7.4): 1.8831817
• Log P: 2.0340128
• 摩尔折射率: 108.0469 cm^3
• 极化性: 37.43078 Å^3
• 极化表面积: 92.79 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: 1.7
• LOG S: -3.2
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 4