N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(2-methyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 579507
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1(c(ncc1)C)CC(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)Cn1ccnc1C
• InChI: InChI=1S/C17H21N3O3/c1-12-18-6-7-20(12)10-16(21)19-9-13-8-14-4-3-5-15(22-2)17(14)23-11-13/h3-7,13H,8-11H2,1-2H3,(H,19,21)
• InChIKey: XUIVCEHQOJZYEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(2-methyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(2-methylimidazol-1-yl)acetamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(2-methyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.021715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27631807
• LogD (pH = 7.4): 0.5086086
• Log P: 0.7270218
• 摩尔折射率: 86.0889 cm^3
• 极化性: 33.237026 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.28
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5