4-{[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]methyl}-N,N-dimethyloxan-4-amine

• ChemBase编号: 576098
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(c2c(c(OC)ccc2)OC)n(CC2(N(C)C)CCOCC2)ccn1
• Canonical SMILES: COc1c(OC)cccc1c1nccn1CC1(CCOCC1)N(C)C
• InChI: InChI=1S/C19H27N3O3/c1-21(2)19(8-12-25-13-9-19)14-22-11-10-20-18(22)15-6-5-7-16(23-3)17(15)24-4/h5-7,10-11H,8-9,12-14H2,1-4H3
• InChIKey: IWNHAFKADGCBQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]methyl}-N,N-dimethyloxan-4-amine
• IUPAC传统名: 4-{[2-(2,3-dimethoxyphenyl)imidazol-1-yl]methyl}-N,N-dimethyloxan-4-amine
• 别名: (4-{[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]methyl}tetrahydro-2H-pyran-4-yl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0978765
• LogD (pH = 7.4): -0.71307874
• Log P: 1.691479
• 摩尔折射率: 108.3217 cm^3
• 极化性: 38.589188 Å^3
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.07
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 6