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

• ChemBase编号: 222961
• 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(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)CC(C)C)C)C(=O)N(C)C
• InChI: InChI=1S/C22H29N5O3/c1-13(2)10-18(28)23-14-8-9-17-16(11-14)24-21(27(17)6)19-20(30-7)15(12-26(19)5)22(29)25(3)4/h8-9,11-13H,10H2,1-7H3,(H,23,28)
• InChIKey: HWGSIOUGXROQDR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278871
• PubChem CID: 45490604

理论计算性质

• Acid pKa: 13.647806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.505717
• LogD (pH = 7.4): 2.5411935
• Log P: 2.5416667
• 摩尔折射率: 128.4743 cm^3
• 极化性: 45.575417 Å^3
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 5
• 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