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

• ChemBase编号: 222981
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C2CCCC2)c3)c(c(cn1C)C(=O)N(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C1CCCC1)C)C(=O)N(C)C
• InChI: InChI=1S/C23H29N5O3/c1-26(2)23(30)16-13-27(3)19(20(16)31-5)21-25-17-12-15(10-11-18(17)28(21)4)24-22(29)14-8-6-7-9-14/h10-14H,6-9H2,1-5H3,(H,24,29)
• InChIKey: JKRBTBYSIOEIRE-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-N,N,1-trimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-(5-cyclopentaneamido-1-methyl-1,3-benzodiazol-2-yl)-4-methoxy-N,N,1-trimethylpyrrole-3-carboxamide

登记号

• PubChem SID: 164278891
• PubChem CID: 45490618

理论计算性质

• Acid pKa: 13.509086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.742681
• LogD (pH = 7.4): 2.7780054
• Log P: 2.7784767
• 摩尔折射率: 131.299 cm^3
• 极化性: 46.68838 Å^3
• 极化表面积: 81.39 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