3-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-[2-(1H-indol-3-yl)ethyl]propanamide

• ChemBase编号: 221327
• 分子式: C25H27N5O5
• 平均质量: 477.51238
• 单一同位素质量: 477.20121899
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)NCCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H27N5O5/c1-34-21-11-18-20(12-22(21)35-2)29-15-30(25(18)33)14-24(32)27-10-8-23(31)26-9-7-16-13-28-19-6-4-3-5-17(16)19/h3-6,11-13,15,28H,7-10,14H2,1-2H3,(H,26,31)(H,27,32)
• InChIKey: VUCVRDKHHIAVFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-[2-(1H-indol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-N-[2-(1H-indol-3-yl)ethyl]propanamide

登记号

• PubChem SID: 164277237
• PubChem CID: 29147084

理论计算性质

• Acid pKa: 14.669212
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.7709044
• LogD (pH = 7.4): 0.7714114
• Log P: 0.7714179
• 摩尔折射率: 131.483 cm^3
• 极化性: 50.135006 Å^3
• 极化表面积: 125.12 Å^2
• 可自由旋转的化学键: 10
• 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