5-[1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1H-imidazol-2-yl]-N,N-dimethylpyridin-2-amine

• ChemBase编号: 701512
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1(c(ncc1)c1cnc(N(C)C)cc1)CC1c2c(CCO1)cccc2
• Canonical SMILES: CN(c1ccc(cn1)c1nccn1CC1OCCc2c1cccc2)C
• InChI: InChI=1S/C20H22N4O/c1-23(2)19-8-7-16(13-22-19)20-21-10-11-24(20)14-18-17-6-4-3-5-15(17)9-12-25-18/h3-8,10-11,13,18H,9,12,14H2,1-2H3
• InChIKey: COGHKSQSQBBMJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1H-imidazol-2-yl]-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-[1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)imidazol-2-yl]-N,N-dimethylpyridin-2-amine
• 别名: 5-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1H-imidazol-2-yl]-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.684964
• LogD (pH = 7.4): 3.344809
• Log P: 3.3652043
• 摩尔折射率: 110.2322 cm^3
• 极化性: 38.099037 Å^3
• 极化表面积: 43.18 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: 3.31
• LOG S: -4.46
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4