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

• ChemBase编号: 530679
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)CCn1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C19H25N3O4/c1-21(12-19(13-23)7-10-26-11-8-19)17(24)6-9-22-14-20-16-5-3-2-4-15(16)18(22)25/h2-5,14,23H,6-13H2,1H3
• InChIKey: SIOVELHVABRIFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.062606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17956476
• LogD (pH = 7.4): -0.17719041
• Log P: -0.17716004
• 摩尔折射率: 99.662 cm^3
• 极化性: 37.071507 Å^3
• 极化表面积: 82.44 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: 5
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.82
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6