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

• ChemBase编号: 222850
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)CCCC)c(c(cn1C)C(=O)N(C)C)OC
• Canonical SMILES: CCCCC(=O)Nc1ccc2c(c1)nc(n2C)c1n(C)cc(c1OC)C(=O)N(C)C
• InChI: InChI=1S/C22H29N5O3/c1-7-8-9-18(28)23-14-10-11-17-16(12-14)24-21(27(17)5)19-20(30-6)15(13-26(19)4)22(29)25(2)3/h10-13H,7-9H2,1-6H3,(H,23,28)
• InChIKey: DUARPXWTWZCJSG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278760
• PubChem CID: 45490522

理论计算性质

• Acid pKa: 13.659146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.663256
• LogD (pH = 7.4): 2.6987429
• Log P: 2.6992164
• 摩尔折射率: 128.5267 cm^3
• 极化性: 45.575417 Å^3
• 极化表面积: 81.39 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