N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase编号: 222357
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: n1(c(nc2c(c1=O)cccc2)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC)CCOC
• Canonical SMILES: COCCn1c(nc2c(c1=O)cccc2)C(=O)NCCc1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C23H24N4O4/c1-30-12-11-27-21(26-20-6-4-3-5-17(20)23(27)29)22(28)24-10-9-15-14-25-19-8-7-16(31-2)13-18(15)19/h3-8,13-14,25H,9-12H2,1-2H3,(H,24,28)
• InChIKey: GJTHKVLZHKUYNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-4-oxoquinazoline-2-carboxamide

登记号

• PubChem SID: 164278267
• PubChem CID: 39377990

理论计算性质

• Acid pKa: 14.394122
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.280693
• LogD (pH = 7.4): 2.2806938
• Log P: 2.2806938
• 摩尔折射率: 118.7612 cm^3
• 极化性: 45.239456 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 8
• 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