2-(4-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}morpholin-3-yl)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 835282
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C(=O)(c1c2c(onc2C)nc(c1)C)N1C(CC(=O)N2CCCC2)COCC1
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1CCOCC1CC(=O)N1CCCC1)C
• InChI: InChI=1S/C19H24N4O4/c1-12-9-15(17-13(2)21-27-18(17)20-12)19(25)23-7-8-26-11-14(23)10-16(24)22-5-3-4-6-22/h9,14H,3-8,10-11H2,1-2H3
• InChIKey: QXPHEQYKZYYQNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}morpholin-3-yl)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}morpholin-3-yl)-1-(pyrrolidin-1-yl)ethanone
• 别名: 3,6-dimethyl-4-({3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-4-morpholinyl}carbonyl)isoxazolo[5,4-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.33034062
• LogD (pH = 7.4): -0.3303389
• Log P: -0.33033887
• 摩尔折射率: 98.3635 cm^3
• 极化性: 37.568592 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: -0.77
• LOG S: -2.57
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 3