N-[3-(1H-imidazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 625399
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1c([nH]cc1)CCCNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCCc1ncc[nH]1
• InChI: InChI=1S/C17H21N3O2/c21-17(20-8-3-6-16-18-9-10-19-16)14-7-11-22-15-5-2-1-4-13(15)12-14/h1-2,4-5,9-10,14H,3,6-8,11-12H2,(H,18,19)(H,20,21)
• InChIKey: DIYDHCJRXDWAAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.974656
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.78700095
• LogD (pH = 7.4): 1.5356398
• Log P: 1.5889218
• 摩尔折射率: 84.3404 cm^3
• 极化性: 32.62311 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.46
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5