N-(1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 625999
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: n1c([nH]cc1)CNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1ncc[nH]1
• InChI: InChI=1S/C15H17N3O2/c19-15(18-10-14-16-6-7-17-14)12-5-8-20-13-4-2-1-3-11(13)9-12/h1-4,6-7,12H,5,8-10H2,(H,16,17)(H,18,19)
• InChIKey: CXVKSDBLWIAOLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.53534
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4298165
• LogD (pH = 7.4): 1.0382097
• Log P: 1.0632479
• 摩尔折射率: 74.886 cm^3
• 极化性: 28.942764 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 0.88
• LOG S: -1.93
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3