1-methyl-5-[1-methyl-5-(3-methylbutanamido)-1H-1,3-benzodiazol-2-yl]-4-propoxy-1H-pyrrole-3-carboxamide

• ChemBase编号: 222810
• 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)CC(C)C)c(c(cn1C)C(=O)N)OCCC
• Canonical SMILES: CCCOc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)CC(C)C)C)C(=O)N
• InChI: InChI=1S/C22H29N5O3/c1-6-9-30-20-15(21(23)29)12-26(4)19(20)22-25-16-11-14(7-8-17(16)27(22)5)24-18(28)10-13(2)3/h7-8,11-13H,6,9-10H2,1-5H3,(H2,23,29)(H,24,28)
• InChIKey: MEGABWUMASSAIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[1-methyl-5-(3-methylbutanamido)-1H-1,3-benzodiazol-2-yl]-4-propoxy-1H-pyrrole-3-carboxamide
• IUPAC传统名: 1-methyl-5-[1-methyl-5-(3-methylbutanamido)-1,3-benzodiazol-2-yl]-4-propoxypyrrole-3-carboxamide

登记号

• PubChem SID: 164278720
• PubChem CID: 45490491

理论计算性质

• Acid pKa: 12.8926735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9378603
• LogD (pH = 7.4): 2.9731748
• Log P: 2.973645
• 摩尔折射率: 127.9535 cm^3
• 极化性: 45.57559 Å^3
• 极化表面积: 104.17 Å^2
• 可自由旋转的化学键: 7
• 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