2-{4-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]morpholin-3-yl}-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 378289
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: c1(c2cc(C(=O)N3C(CC(=O)N4CCCC4)COCC3)no2)c(n(nc1)C)C
• Canonical SMILES: O=C(N1CCCC1)CC1COCCN1C(=O)c1noc(c1)c1cnn(c1C)C
• InChI: InChI=1S/C19H25N5O4/c1-13-15(11-20-22(13)2)17-10-16(21-28-17)19(26)24-7-8-27-12-14(24)9-18(25)23-5-3-4-6-23/h10-11,14H,3-9,12H2,1-2H3
• InChIKey: NWAPJRFOOXMCNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]morpholin-3-yl}-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]morpholin-3-yl}-1-(pyrrolidin-1-yl)ethanone
• 别名: 4-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)-3-isoxazolyl]carbonyl}-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.18133627
• LogD (pH = 7.4): -0.18124962
• Log P: -0.18124852
• 摩尔折射率: 113.7519 cm^3
• 极化性: 39.371716 Å^3
• 极化表面积: 93.7 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: 6
• 质子供体: 0
• Log P: -1.59
• LOG S: -1.98
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 4