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

• ChemBase编号: 864953
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: C1(C(=O)N(CCn2cncc2)C)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N(CCn1cncc1)C
• InChI: InChI=1S/C16H19N3O2/c1-18(8-9-19-7-6-17-12-19)16(20)14-10-13-4-2-3-5-15(13)21-11-14/h2-7,12,14H,8-11H2,1H3
• InChIKey: YDLYOFLTBAVCBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.69430524
• LogD (pH = 7.4): 1.1586426
• Log P: 1.2260201
• 摩尔折射率: 80.0738 cm^3
• 极化性: 30.783049 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 1.12
• LOG S: -2.24
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4