N-{2-[3-methoxy-1-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-1-methyl-1H-1,3-benzodiazol-5-yl}-2-methylpropanamide

• ChemBase编号: 222964
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C(C)C)c3)c(c(cn1C)C(=O)N1CCCC1)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C(C)C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C23H29N5O3/c1-14(2)22(29)24-15-8-9-18-17(12-15)25-21(27(18)4)19-20(31-5)16(13-26(19)3)23(30)28-10-6-7-11-28/h8-9,12-14H,6-7,10-11H2,1-5H3,(H,24,29)
• InChIKey: UCSCQWZFCBUPAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-methoxy-1-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-1-methyl-1H-1,3-benzodiazol-5-yl}-2-methylpropanamide
• IUPAC传统名: N-{2-[3-methoxy-1-methyl-4-(pyrrolidine-1-carbonyl)pyrrol-2-yl]-1-methyl-1,3-benzodiazol-5-yl}-2-methylpropanamide

登记号

• PubChem SID: 164278874
• PubChem CID: 45490607

理论计算性质

• Acid pKa: 13.532259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.723047
• LogD (pH = 7.4): 2.7583911
• Log P: 2.7588627
• 摩尔折射率: 131.4402 cm^3
• 极化性: 46.688347 Å^3
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds