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

• ChemBase编号: 222774
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)CC(C)C)c(c(cn1C)C(=O)NC(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)CC(C)C)C)C(=O)NC(C)C
• InChI: InChI=1S/C23H31N5O3/c1-13(2)10-19(29)25-15-8-9-18-17(11-15)26-22(28(18)6)20-21(31-7)16(12-27(20)5)23(30)24-14(3)4/h8-9,11-14H,10H2,1-7H3,(H,24,30)(H,25,29)
• InChIKey: XEMZRAJRUBUMDE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278684
• PubChem CID: 45490465

理论计算性质

• Acid pKa: 13.299309
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0554109
• LogD (pH = 7.4): 3.0909
• Log P: 3.0913737
• 摩尔折射率: 132.745 cm^3
• 极化性: 47.417572 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