3-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-7,8-dimethyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 382138
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(c(=O)c2c(nc1)c(c(cc2)C)C)CC1CN(C(=O)C1)C(C)(C)C
• Canonical SMILES: O=C1CC(CN1C(C)(C)C)Cn1cnc2c(c1=O)ccc(c2C)C
• InChI: InChI=1S/C19H25N3O2/c1-12-6-7-15-17(13(12)2)20-11-21(18(15)24)9-14-8-16(23)22(10-14)19(3,4)5/h6-7,11,14H,8-10H2,1-5H3
• InChIKey: AIAUVFNEISAQQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-7,8-dimethyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-7,8-dimethylquinazolin-4-one
• 别名: 3-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-7,8-dimethylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1605818
• LogD (pH = 7.4): 2.1617007
• Log P: 2.161715
• 摩尔折射率: 96.8789 cm^3
• 极化性: 35.566208 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.68
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3