5-(5-acetamido-1-methyl-1H-1,3-benzodiazol-2-yl)-N-ethyl-4-methoxy-1-methyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 223007
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)C)c(c(cn1C)C(=O)NCC)OC
• Canonical SMILES: CCNC(=O)c1cn(c(c1OC)c1nc2c(n1C)ccc(c2)NC(=O)C)C
• InChI: InChI=1S/C19H23N5O3/c1-6-20-19(26)13-10-23(3)16(17(13)27-5)18-22-14-9-12(21-11(2)25)7-8-15(14)24(18)4/h7-10H,6H2,1-5H3,(H,20,26)(H,21,25)
• InChIKey: NNPWYOLKDKXGOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-acetamido-1-methyl-1H-1,3-benzodiazol-2-yl)-N-ethyl-4-methoxy-1-methyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-(5-acetamido-1-methyl-1,3-benzodiazol-2-yl)-N-ethyl-4-methoxy-1-methylpyrrole-3-carboxamide

登记号

• PubChem SID: 164278917
• PubChem CID: 45490633

理论计算性质

• Acid pKa: 13.294026
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2065377
• LogD (pH = 7.4): 1.2421988
• Log P: 1.2426751
• 摩尔折射率: 114.5497 cm^3
• 极化性: 40.051704 Å^3
• 极化表面积: 90.18 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