1-methyl-5-[1-methyl-5-(2-methylpropanamido)-1H-1,3-benzodiazol-2-yl]-4-propoxy-1H-pyrrole-3-carboxamide

• ChemBase编号: 222868
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C(C)C)c3)c(c(cn1C)C(=O)N)OCCC
• Canonical SMILES: CCCOc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C(C)C)C)C(=O)N
• InChI: InChI=1S/C21H27N5O3/c1-6-9-29-18-14(19(22)27)11-25(4)17(18)20-24-15-10-13(23-21(28)12(2)3)7-8-16(15)26(20)5/h7-8,10-12H,6,9H2,1-5H3,(H2,22,27)(H,23,28)
• InChIKey: FVMCBFXZIVZOFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[1-methyl-5-(2-methylpropanamido)-1H-1,3-benzodiazol-2-yl]-4-propoxy-1H-pyrrole-3-carboxamide
• IUPAC传统名: 1-methyl-5-[1-methyl-5-(2-methylpropanamido)-1,3-benzodiazol-2-yl]-4-propoxypyrrole-3-carboxamide

登记号

• PubChem SID: 164278778
• PubChem CID: 45490533

理论计算性质

• Acid pKa: 12.87001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7493887
• LogD (pH = 7.4): 2.7845752
• Log P: 2.7850435
• 摩尔折射率: 123.3784 cm^3
• 极化性: 43.733868 Å^3
• 极化表面积: 104.17 Å^2
• 可自由旋转的化学键: 6
• 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