7-{4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}-3-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 516324
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N1CCC(CN(C)C)(O)CCC1)cc2
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1ccc2c(c1)ncn(c2=O)C)C
• InChI: InChI=1S/C19H26N4O3/c1-21(2)12-19(26)7-4-9-23(10-8-19)17(24)14-5-6-15-16(11-14)20-13-22(3)18(15)25/h5-6,11,13,26H,4,7-10,12H2,1-3H3
• InChIKey: ZVISLLJTOIHOOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}-3-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-{4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}-3-methylquinazolin-4-one
• 别名: 7-({4-[(dimethylamino)methyl]-4-hydroxy-1-azepanyl}carbonyl)-3-methyl-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 14.369502
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2516742
• LogD (pH = 7.4): -1.742581
• Log P: 0.024245784
• 摩尔折射率: 102.9455 cm^3
• 极化性: 37.668766 Å^3
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.31
• LOG S: -2.0
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3