3-methyl-7-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 735679
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N1CCC(N3CCSCC3)CC1)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H24N4O2S/c1-21-13-20-17-12-14(2-3-16(17)19(21)25)18(24)23-6-4-15(5-7-23)22-8-10-26-11-9-22/h2-3,12-13,15H,4-11H2,1H3
• InChIKey: FDQIHLJDKRGLPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-methyl-7-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]quinazolin-4-one
• 别名: 3-methyl-7-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2921238
• LogD (pH = 7.4): -0.5526344
• Log P: 0.63437515
• 摩尔折射率: 107.4791 cm^3
• 极化性: 39.3717 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.16
• LOG S: -3.09
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2