N-[2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]-1H-indole-3-carboxamide

• ChemBase编号: 227857
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCNC(=O)c1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)NCCn1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C20H18N4O2/c1-13-23-18-9-5-3-7-15(18)20(26)24(13)11-10-21-19(25)16-12-22-17-8-4-2-6-14(16)17/h2-9,12,22H,10-11H2,1H3,(H,21,25)
• InChIKey: KOEYKHVPQKISOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]-1H-indole-3-carboxamide
• IUPAC传统名: N-[2-(2-methyl-4-oxoquinazolin-3-yl)ethyl]-1H-indole-3-carboxamide

登记号

• PubChem SID: 164283767
• PubChem CID: 71754975

理论计算性质

• Acid pKa: 12.416762
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.968636
• LogD (pH = 7.4): 1.9718703
• Log P: 1.9719158
• 摩尔折射率: 101.4372 cm^3
• 极化性: 38.13988 Å^3
• 极化表面积: 77.56 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