2-cyclopropyl-1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1H-imidazole

• ChemBase编号: 364923
• 分子式: C16H18N2O
• 平均质量: 254.32692
• 单一同位素质量: 254.14191321
• SMILES: n1(c(ncc1)C1CC1)Cc1cc2c(OCCC2)cc1
• Canonical SMILES: C1COc2c(C1)cc(cc2)Cn1ccnc1C1CC1
• InChI: InChI=1S/C16H18N2O/c1-2-14-10-12(3-6-15(14)19-9-1)11-18-8-7-17-16(18)13-4-5-13/h3,6-8,10,13H,1-2,4-5,9,11H2
• InChIKey: FSPWJKOSJBYRQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1H-imidazole
• IUPAC传统名: 2-cyclopropyl-1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)imidazole
• 别名: 2-cyclopropyl-1-(3,4-dihydro-2H-chromen-6-ylmethyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.08124
• LogD (pH = 7.4): 2.899274
• Log P: 3.0325718
• 摩尔折射率: 74.7358 cm^3
• 极化性: 28.60825 Å^3
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.32
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 3