2-(2-oxo-2-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}ethyl)-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 571771
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1(c(=O)c2c(cc1)cccc2)CC(=O)N1C(c2noc(c2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C21H23N3O3/c1-14(2)19-12-17(22-27-19)18-8-5-10-24(18)20(25)13-23-11-9-15-6-3-4-7-16(15)21(23)26/h3-4,6-7,9,11-12,14,18H,5,8,10,13H2,1-2H3
• InChIKey: AACUEGIMYFHUOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-2-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}ethyl)-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-{2-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}isoquinolin-1-one
• 别名: 2-{2-[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 16.197468
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5415986
• LogD (pH = 7.4): 2.5415993
• Log P: 2.5415993
• 摩尔折射率: 102.9967 cm^3
• 极化性: 38.507816 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 2.51
• LOG S: -4.01
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4