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

• ChemBase编号: 222821
• 分子式: C24H31N5O3
• 平均质量: 437.53464
• 单一同位素质量: 437.24268988
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)CC(C)C)c(c(cn1C)C(=O)N1CCCC1)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)CC(C)C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C24H31N5O3/c1-15(2)12-20(30)25-16-8-9-19-18(13-16)26-23(28(19)4)21-22(32-5)17(14-27(21)3)24(31)29-10-6-7-11-29/h8-9,13-15H,6-7,10-12H2,1-5H3,(H,25,30)
• InChIKey: PSYXNDZIJNQLSH-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}-3-methylbutanamide
• IUPAC传统名: N-{2-[3-methoxy-1-methyl-4-(pyrrolidine-1-carbonyl)pyrrol-2-yl]-1-methyl-1,3-benzodiazol-5-yl}-3-methylbutanamide

登记号

• PubChem SID: 164278731
• PubChem CID: 45490500

理论计算性质

• Acid pKa: 13.647806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.911518
• LogD (pH = 7.4): 2.946991
• Log P: 2.9474642
• 摩尔折射率: 136.0153 cm^3
• 极化性: 48.530186 Å^3
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 5
• 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