4-methyl-7-[2-(1-methylpiperidin-4-yl)-1H-imidazol-1-yl]-2H-chromen-2-one

• ChemBase编号: 319955
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n1(c(ncc1)C1CCN(CC1)C)c1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: CN1CCC(CC1)c1nccn1c1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H21N3O2/c1-13-11-18(23)24-17-12-15(3-4-16(13)17)22-10-7-20-19(22)14-5-8-21(2)9-6-14/h3-4,7,10-12,14H,5-6,8-9H2,1-2H3
• InChIKey: NJXOGKNDOMQPBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-[2-(1-methylpiperidin-4-yl)-1H-imidazol-1-yl]-2H-chromen-2-one
• IUPAC传统名: 4-methyl-7-[2-(1-methylpiperidin-4-yl)imidazol-1-yl]chromen-2-one
• 别名: 4-methyl-7-[2-(1-methylpiperidin-4-yl)-1H-imidazol-1-yl]-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.106382
• LogD (pH = 7.4): 1.0341085
• Log P: 2.4556093
• 摩尔折射率: 103.946 cm^3
• 极化性: 36.396297 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.14
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 2