N-{2-[3-methoxy-1-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-1-methyl-1H-1,3-benzodiazol-5-yl}furan-2-carboxamide

• ChemBase编号: 223150
• 分子式: C24H25N5O4
• 平均质量: 447.4864
• 单一同位素质量: 447.19065431
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)c2occc2)c3)c(c(cn1C)C(=O)N1CCCC1)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)c1ccco1)C)C(=O)N1CCCC1
• InChI: InChI=1S/C24H25N5O4/c1-27-14-16(24(31)29-10-4-5-11-29)21(32-3)20(27)22-26-17-13-15(8-9-18(17)28(22)2)25-23(30)19-7-6-12-33-19/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,25,30)
• InChIKey: BBYAAXWLXWPSQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-methoxy-1-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-1-methyl-1H-1,3-benzodiazol-5-yl}furan-2-carboxamide
• IUPAC传统名: N-{2-[3-methoxy-1-methyl-4-(pyrrolidine-1-carbonyl)pyrrol-2-yl]-1-methyl-1,3-benzodiazol-5-yl}furan-2-carboxamide

登记号

• PubChem SID: 164279060
• PubChem CID: 45490732

理论计算性质

• Acid pKa: 9.247179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.396682
• LogD (pH = 7.4): 2.4234357
• Log P: 2.4297616
• 摩尔折射率: 135.3002 cm^3
• 极化性: 47.61307 Å^3
• 极化表面积: 94.53 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