2-(2-phenyl-1H-imidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

• ChemBase编号: 834352
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H23N3O2/c26-21(16-25-12-11-23-22(25)18-6-2-1-3-7-18)24-15-17-10-13-27-20-9-5-4-8-19(20)14-17/h1-9,11-12,17H,10,13-16H2,(H,24,26)
• InChIKey: FFCPIRMJKFEJIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenyl-1H-imidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(2-phenylimidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• 别名: 2-(2-phenyl-1H-imidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.384881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6270223
• LogD (pH = 7.4): 3.1707242
• Log P: 3.1894104
• 摩尔折射率: 114.9864 cm^3
• 极化性: 41.05566 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: 3.14
• LOG S: -4.52
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5