3-methyl-4-oxo-N-[3-(phenylsulfanyl)propyl]-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 788205
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NCCCSc1ccccc1)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)NCCCSc1ccccc1
• InChI: InChI=1S/C19H19N3O2S/c1-22-13-21-17-12-14(8-9-16(17)19(22)24)18(23)20-10-5-11-25-15-6-3-2-4-7-15/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,20,23)
• InChIKey: AEVAYIFERNOXFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-oxo-N-[3-(phenylsulfanyl)propyl]-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: 3-methyl-4-oxo-N-[3-(phenylsulfanyl)propyl]quinazoline-7-carboxamide
• 别名: 3-methyl-4-oxo-N-[3-(phenylthio)propyl]-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9595995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4085057
• LogD (pH = 7.4): 2.4088495
• Log P: 2.408854
• 摩尔折射率: 103.5337 cm^3
• 极化性: 37.816826 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.61
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6