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

• ChemBase编号: 505603
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C1(C(=O)NCCn2c(ncc2)CC)Cc2c(OC1)cccc2
• Canonical SMILES: CCc1nccn1CCNC(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C17H21N3O2/c1-2-16-18-7-9-20(16)10-8-19-17(21)14-11-13-5-3-4-6-15(13)22-12-14/h3-7,9,14H,2,8,10-12H2,1H3,(H,19,21)
• InChIKey: GCDRNNMCCGSZDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.416833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.83296454
• LogD (pH = 7.4): 1.6310204
• Log P: 1.8259447
• 摩尔折射率: 84.2447 cm^3
• 极化性: 32.545578 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.6
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5