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

• ChemBase编号: 222851
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• 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/C24H29N5O4/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/h8-9,13-14,19H,4-7,10-12H2,1-3H3,(H,25,30)
• InChIKey: JCAQWGGIWOLNEL-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}oxolane-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}oxolane-2-carboxamide

登记号

• PubChem SID: 164278761
• PubChem CID: 45490523

理论计算性质

• Acid pKa: 12.454467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9245949
• LogD (pH = 7.4): 1.9585177
• Log P: 1.9589728
• 摩尔折射率: 135.9785 cm^3
• 极化性: 48.499878 Å^3
• 极化表面积: 90.62 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