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

• ChemBase编号: 222788
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)C)c(c(cn1C)C(=O)N)OCC
• Canonical SMILES: CCOc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C)C)C(=O)N
• InChI: InChI=1S/C18H21N5O3/c1-5-26-16-12(17(19)25)9-22(3)15(16)18-21-13-8-11(20-10(2)24)6-7-14(13)23(18)4/h6-9H,5H2,1-4H3,(H2,19,25)(H,20,24)
• InChIKey: VSSUKWKUEKJICH-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)-4-ethoxy-1-methyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-(5-acetamido-1-methyl-1,3-benzodiazol-2-yl)-4-ethoxy-1-methylpyrrole-3-carboxamide

登记号

• PubChem SID: 164278698
• PubChem CID: 45490474

理论计算性质

• Acid pKa: 12.918014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9830269
• LogD (pH = 7.4): 1.0185264
• Log P: 1.018999
• 摩尔折射率: 109.653 cm^3
• 极化性: 38.2115 Å^3
• 极化表面积: 104.17 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