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

• ChemBase编号: 222755
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)CCC)c(c(cn1C)C(=O)NC)OC
• Canonical SMILES: CCCC(=O)Nc1ccc2c(c1)nc(n2C)c1n(C)cc(c1OC)C(=O)NC
• InChI: InChI=1S/C20H25N5O3/c1-6-7-16(26)22-12-8-9-15-14(10-12)23-19(25(15)4)17-18(28-5)13(11-24(17)3)20(27)21-2/h8-11H,6-7H2,1-5H3,(H,21,27)(H,22,26)
• InChIKey: ASHYBWWLCKRUHG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278665
• PubChem CID: 45490450

理论计算性质

• Acid pKa: 13.172349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9949944
• LogD (pH = 7.4): 2.0304973
• Log P: 2.0309715
• 摩尔折射率: 119.029 cm^3
• 极化性: 41.89253 Å^3
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 5
• 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