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

• ChemBase编号: 223141
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C(C)C)c3)c(c(cn1C)C(=O)N(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C(C)C)C)C(=O)N(C)C
• InChI: InChI=1S/C21H27N5O3/c1-12(2)20(27)22-13-8-9-16-15(10-13)23-19(26(16)6)17-18(29-7)14(11-25(17)5)21(28)24(3)4/h8-12H,1-7H3,(H,22,27)
• InChIKey: OECFANSQOOJRNS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279051
• PubChem CID: 45490724

理论计算性质

• Acid pKa: 13.532259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.317246
• LogD (pH = 7.4): 2.3525937
• Log P: 2.3530653
• 摩尔折射率: 123.8992 cm^3
• 极化性: 43.7337 Å^3
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 4
• 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