N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 730144
• 分子式: C20H20FN3O2S
• 平均质量: 385.4551032
• 单一同位素质量: 385.12602612
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NCCCSCc1c(F)cccc1)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)NCCCSCc1ccccc1F
• InChI: InChI=1S/C20H20FN3O2S/c1-24-13-23-18-11-14(7-8-16(18)20(24)26)19(25)22-9-4-10-27-12-15-5-2-3-6-17(15)21/h2-3,5-8,11,13H,4,9-10,12H2,1H3,(H,22,25)
• InChIKey: AYTVXVXIDBMPNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-3-methyl-4-oxoquinazoline-7-carboxamide
• 别名: N-{3-[(2-fluorobenzyl)thio]propyl}-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.959602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7940192
• LogD (pH = 7.4): 2.7943633
• Log P: 2.7943676
• 摩尔折射率: 108.4867 cm^3
• 极化性: 39.356865 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.87
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 7