N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(1-methyl-1H-pyrrol-3-yl)acetamide

• ChemBase编号: 660349
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)Cc2cn(cc2)C)cccn1
• Canonical SMILES: O=C(Cc1ccn(c1)C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H23N3O2/c1-15-6-4-7-16(2)20(15)26-21-18(8-5-10-22-21)13-23-19(25)12-17-9-11-24(3)14-17/h4-11,14H,12-13H2,1-3H3,(H,23,25)
• InChIKey: DZIWXPNOCXVMKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(1-methyl-1H-pyrrol-3-yl)acetamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(1-methylpyrrol-3-yl)acetamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(1-methyl-1H-pyrrol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.24354
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9596112
• LogD (pH = 7.4): 3.959675
• Log P: 3.959676
• 摩尔折射率: 102.8324 cm^3
• 极化性: 39.08195 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.83
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6