ethyl 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1H-imidazole-2-carboxylate

• ChemBase编号: 780218
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: n1(c(ncc1)C(=O)OCC)CC1c2c(CCO1)cccc2
• Canonical SMILES: CCOC(=O)c1nccn1CC1OCCc2c1cccc2
• InChI: InChI=1S/C16H18N2O3/c1-2-20-16(19)15-17-8-9-18(15)11-14-13-6-4-3-5-12(13)7-10-21-14/h3-6,8-9,14H,2,7,10-11H2,1H3
• InChIKey: OVSVLDBPRNZNNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1H-imidazole-2-carboxylate
• IUPAC传统名: ethyl 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)imidazole-2-carboxylate
• 别名: ethyl 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1H-imidazole-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3916028
• LogD (pH = 7.4): 2.3934116
• Log P: 2.3934348
• 摩尔折射率: 78.7965 cm^3
• 极化性: 30.187517 Å^3
• 极化表面积: 53.35 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: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.45
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 5