N-[(1-ethyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 647142
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: C1(C(=O)NCc2n(cnc2)CC)Cc2c(OC1)cccc2
• Canonical SMILES: CCn1cncc1CNC(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C16H19N3O2/c1-2-19-11-17-8-14(19)9-18-16(20)13-7-12-5-3-4-6-15(12)21-10-13/h3-6,8,11,13H,2,7,9-10H2,1H3,(H,18,20)
• InChIKey: YORGUGGMXTVCMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(3-ethylimidazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.14523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.72578
• LogD (pH = 7.4): 1.1690891
• Log P: 1.2019054
• 摩尔折射率: 80.3268 cm^3
• 极化性: 30.700583 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: 0.83
• LOG S: -1.99
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4