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

• ChemBase编号: 840552
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1(c(ncc1)CC)CCNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: CCc1nccn1CCNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H23N3O2/c1-2-17-19-8-10-21(17)11-9-20-18(22)15-7-12-23-16-6-4-3-5-14(16)13-15/h3-6,8,10,15H,2,7,9,11-13H2,1H3,(H,20,22)
• InChIKey: JENKHKHAPPRIOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.508251
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1216257
• LogD (pH = 7.4): 1.9196817
• Log P: 2.114606
• 摩尔折射率: 88.9997 cm^3
• 极化性: 34.386044 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 1.82
• LOG S: -3.04
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5