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

• ChemBase编号: 414419
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(n(ccn1)CC)CN(C(=O)C1Cc2c(OCC1)cccc2)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)C1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C18H23N3O2/c1-3-21-10-9-19-17(21)13-20(2)18(22)15-8-11-23-16-7-5-4-6-14(16)12-15/h4-7,9-10,15H,3,8,11-13H2,1-2H3
• InChIKey: NKIDWBAETMHFMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3329817
• LogD (pH = 7.4): 1.8507408
• Log P: 1.867408
• 摩尔折射率: 89.428 cm^3
• 极化性: 34.381557 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.15
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4