N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 315486
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1c([nH]cc1C)CCNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1[nH]cc(n1)C
• InChI: InChI=1S/C16H19N3O2/c1-11-9-18-15(19-11)6-7-17-16(20)13-8-12-4-2-3-5-14(12)21-10-13/h2-5,9,13H,6-8,10H2,1H3,(H,17,20)(H,18,19)
• InChIKey: XFGRCDJCVJJQGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.30111
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.28661656
• LogD (pH = 7.4): 1.1035193
• Log P: 1.1429696
• 摩尔折射率: 79.4219 cm^3
• 极化性: 30.707573 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 1.11
• LOG S: -2.23
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4