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

• ChemBase编号: 646255
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1(c(c(nc1)C)C)CC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(Cn1cnc(c1C)C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H23N3O2/c1-13-14(2)21(12-20-13)11-18(22)19-10-15-7-8-23-17-6-4-3-5-16(17)9-15/h3-6,12,15H,7-11H2,1-2H3,(H,19,22)
• InChIKey: IOVQZLUGYLLYSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.326813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5446109
• LogD (pH = 7.4): 1.3472884
• Log P: 1.4955717
• 摩尔折射率: 89.626 cm^3
• 极化性: 34.309517 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 2.64
• LOG S: -3.74
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4