N-{2-[(4,7-dimethoxy-1H-indol-2-yl)formamido]ethyl}pyridine-4-carboxamide

• ChemBase编号: 223511
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: [nH]1c(cc2c1c(ccc2OC)OC)C(=O)NCCNC(=O)c1ccncc1
• Canonical SMILES: COc1ccc(c2c1[nH]c(c2)C(=O)NCCNC(=O)c1ccncc1)OC
• InChI: InChI=1S/C19H20N4O4/c1-26-15-3-4-16(27-2)17-13(15)11-14(23-17)19(25)22-10-9-21-18(24)12-5-7-20-8-6-12/h3-8,11,23H,9-10H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: VMUKEJNYHDRUKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4,7-dimethoxy-1H-indol-2-yl)formamido]ethyl}pyridine-4-carboxamide
• IUPAC传统名: N-{2-[(4,7-dimethoxy-1H-indol-2-yl)formamido]ethyl}pyridine-4-carboxamide

登记号

• PubChem SID: 164279421
• PubChem CID: 49652280

理论计算性质

• Acid pKa: 11.676644
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.40619642
• LogD (pH = 7.4): 0.40928757
• Log P: 0.40934756
• 摩尔折射率: 99.8307 cm^3
• 极化性: 38.63671 Å^3
• 极化表面积: 105.34 Å^2
• 可自由旋转的化学键: 7
• 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