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

• ChemBase编号: 590453
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(n(cnn1)CCCOC)CNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: COCCCn1cnnc1CNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H24N4O3/c1-24-9-4-8-22-13-20-21-17(22)12-19-18(23)15-7-10-25-16-6-3-2-5-14(16)11-15/h2-3,5-6,13,15H,4,7-12H2,1H3,(H,19,23)
• InChIKey: XDNVLMRZMCJDIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.212045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33933812
• LogD (pH = 7.4): 0.33945444
• Log P: 0.33945653
• 摩尔折射率: 95.9078 cm^3
• 极化性: 36.061996 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.45
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7