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

• ChemBase编号: 498464
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: C1(C(=O)NCCc2nc[nH]c2)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H17N3O2/c19-15(17-6-5-13-8-16-10-18-13)12-7-11-3-1-2-4-14(11)20-9-12/h1-4,8,10,12H,5-7,9H2,(H,16,18)(H,17,19)
• InChIKey: NQABZUYRQDXVCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.099266
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.23080483
• LogD (pH = 7.4): 0.967878
• Log P: 1.0199049
• 摩尔折射率: 74.9812 cm^3
• 极化性: 28.94334 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: 0.73
• LOG S: -1.8
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4