7-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-3-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 345389
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N1CC(Cc3cc(CO)ccc3)CC1)cc2
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C22H23N3O3/c1-24-14-23-20-11-18(5-6-19(20)22(24)28)21(27)25-8-7-16(12-25)9-15-3-2-4-17(10-15)13-26/h2-6,10-11,14,16,26H,7-9,12-13H2,1H3
• InChIKey: FOTVUNIAPXZZQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-3-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-3-methylquinazolin-4-one
• 别名: 7-({3-[3-(hydroxymethyl)benzyl]pyrrolidin-1-yl}carbonyl)-3-methylquinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8278615
• LogD (pH = 7.4): 1.8281991
• Log P: 1.8282034
• 摩尔折射率: 110.1924 cm^3
• 极化性: 40.18662 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.42
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4