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

• ChemBase编号: 222820
• 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)NC)OCC
• Canonical SMILES: CCOc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)CC(C)C)C)C(=O)NC
• InChI: InChI=1S/C22H29N5O3/c1-7-30-20-15(22(29)23-4)12-26(5)19(20)21-25-16-11-14(8-9-17(16)27(21)6)24-18(28)10-13(2)3/h8-9,11-13H,7,10H2,1-6H3,(H,23,29)(H,24,28)
• InChIKey: IKAOOFPDFTUVQR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278730
• PubChem CID: 45490499

理论计算性质

• Acid pKa: 13.166681
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6390152
• LogD (pH = 7.4): 2.6743271
• Log P: 2.6747987
• 摩尔折射率: 128.3262 cm^3
• 极化性: 45.57548 Å^3
• 极化表面积: 90.18 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