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

• ChemBase编号: 675362
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1(c(c(nc1)C)C)CC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(Cn1cnc(c1C)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H21N3O2/c1-12-13(2)20(11-19-12)9-17(21)18-8-14-7-15-5-3-4-6-16(15)22-10-14/h3-6,11,14H,7-10H2,1-2H3,(H,18,21)
• InChIKey: HZJHAOASKULERI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.269145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14159895
• LogD (pH = 7.4): 0.9442764
• Log P: 1.0925598
• 摩尔折射率: 84.9262 cm^3
• 极化性: 32.469315 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: 2.22
• LOG S: -3.28
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4