6-methoxy-3-({2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 457360
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1C(c2noc(c2)C(C)C)CCC1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C21H25N3O3/c1-13(2)20-11-18(23-27-20)19-5-4-8-24(19)12-15-9-14-10-16(26-3)6-7-17(14)22-21(15)25/h6-7,9-11,13,19H,4-5,8,12H2,1-3H3,(H,22,25)
• InChIKey: MTPNAPVJPNRBAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-({2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-6-methoxy-1H-quinolin-2-one
• 别名: 3-{[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]methyl}-6-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.072467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5626837
• LogD (pH = 7.4): 2.9719996
• Log P: 3.1382976
• 摩尔折射率: 106.565 cm^3
• 极化性: 39.695694 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.36
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 5