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

• ChemBase编号: 411888
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(c(ncc1)CC)CCC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: CCc1nccn1CCC(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H25N3O2/c1-2-18-20-9-11-22(18)10-7-19(23)21-14-15-8-12-24-17-6-4-3-5-16(17)13-15/h3-6,9,11,15H,2,7-8,10,12-14H2,1H3,(H,21,23)
• InChIKey: FJXZYSMXBIIXSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.646352
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2312984
• LogD (pH = 7.4): 2.0283132
• Log P: 2.2252536
• 摩尔折射率: 93.6518 cm^3
• 极化性: 36.227173 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.48
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6