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

• ChemBase编号: 223023
• 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)C2CCCC2)c3)c(c(cn1C)C(=O)N)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C1CCCC1)C)C(=O)N
• InChI: InChI=1S/C21H25N5O3/c1-25-11-14(19(22)27)18(29-3)17(25)20-24-15-10-13(8-9-16(15)26(20)2)23-21(28)12-6-4-5-7-12/h8-12H,4-7H2,1-3H3,(H2,22,27)(H,23,28)
• InChIKey: DPAODTFTKRWUGH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278933
• PubChem CID: 45490641

理论计算性质

• Acid pKa: 12.867021
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2952962
• LogD (pH = 7.4): 2.330654
• Log P: 2.3311245
• 摩尔折射率: 121.5056 cm^3
• 极化性: 43.006134 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