methyl 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxylate

• ChemBase编号: 209239
• 分子式: C21H19N3O4S
• 平均质量: 409.45826
• 单一同位素质量: 409.1096271
• SMILES: n1(c(=S)[nH]c2c(c1=O)ccc(C(=O)OC)c2)CCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCn1c(=S)[nH]c3c(c1=O)ccc(c3)C(=O)OC)c[nH]2
• InChI: InChI=1S/C21H19N3O4S/c1-27-14-4-6-17-16(10-14)13(11-22-17)7-8-24-19(25)15-5-3-12(20(26)28-2)9-18(15)23-21(24)29/h3-6,9-11,22H,7-8H2,1-2H3,(H,23,29)
• InChIKey: QWYCGRAYWUOUKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxylate
• IUPAC传统名: methyl 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate

登记号

• PubChem SID: 164265149
• PubChem CID: 1785988

理论计算性质

• Acid pKa: 5.2530427
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.062987
• LogD (pH = 7.4): 3.2206345
• Log P: 4.4681954
• 摩尔折射率: 115.6063 cm^3
• 极化性: 44.254333 Å^3
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 6
• 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