(3S)-4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-3-ethylmorpholine

• ChemBase编号: 575766
• 分子式: C15H21ClN4O2
• 平均质量: 324.80584
• 单一同位素质量: 324.13530361
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1Cc1c(Cl)n(nc1c1noc(c1)C)C
• InChI: InChI=1S/C15H21ClN4O2/c1-4-11-9-21-6-5-20(11)8-12-14(17-19(3)15(12)16)13-7-10(2)22-18-13/h7,11H,4-6,8-9H2,1-3H3/t11-/m0/s1
• InChIKey: MIDJKWVTUWDUGE-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-3-ethylmorpholine
• IUPAC传统名: (3S)-4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}-3-ethylmorpholine
• 别名: (3S)-4-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}-3-ethylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6962881
• LogD (pH = 7.4): 2.3455734
• Log P: 2.3651876
• 摩尔折射率: 97.3112 cm^3
• 极化性: 33.911804 Å^3
• 极化表面积: 56.32 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: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -1.49
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 4