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

• ChemBase编号: 222998
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C2CC2)c3)c(c(cn1C)C(=O)N)OCCC
• Canonical SMILES: CCCOc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C1CC1)C)C(=O)N
• InChI: InChI=1S/C21H25N5O3/c1-4-9-29-18-14(19(22)27)11-25(2)17(18)20-24-15-10-13(7-8-16(15)26(20)3)23-21(28)12-5-6-12/h7-8,10-12H,4-6,9H2,1-3H3,(H2,22,27)(H,23,28)
• InChIKey: VHRRGGPAZGDQTN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278908
• PubChem CID: 45490627

理论计算性质

• Acid pKa: 12.864854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2856865
• LogD (pH = 7.4): 2.3208494
• Log P: 2.3213177
• 摩尔折射率: 121.5762 cm^3
• 极化性: 43.006092 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