N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 751378
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Cn1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C18H23N3O4/c1-20(11-18(12-22)6-8-25-9-7-18)16(23)10-21-13-19-15-5-3-2-4-14(15)17(21)24/h2-5,13,22H,6-12H2,1H3
• InChIKey: HKRHQDWHRDDWCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.036266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41531184
• LogD (pH = 7.4): -0.41418713
• Log P: -0.41417277
• 摩尔折射率: 94.9626 cm^3
• 极化性: 35.23848 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.58
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5