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

• ChemBase编号: 222877
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C2CCCC2)c3)c(c(cn1C)C(=O)NC)OC
• Canonical SMILES: CNC(=O)c1cn(c(c1OC)c1nc2c(n1C)ccc(c2)NC(=O)C1CCCC1)C
• InChI: InChI=1S/C22H27N5O3/c1-23-22(29)15-12-26(2)18(19(15)30-4)20-25-16-11-14(9-10-17(16)27(20)3)24-21(28)13-7-5-6-8-13/h9-13H,5-8H2,1-4H3,(H,23,29)(H,24,28)
• InChIKey: CQABSUXNPFXVTA-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,1-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-(5-cyclopentaneamido-1-methyl-1,3-benzodiazol-2-yl)-4-methoxy-N,1-dimethylpyrrole-3-carboxamide

登记号

• PubChem SID: 164278787
• PubChem CID: 45490537

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5189886
• LogD (pH = 7.4): 2.5543287
• Log P: 2.5548007
• 摩尔折射率: 126.4023 cm^3
• 极化性: 44.847046 Å^3
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.117403

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds