N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 743700
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H23N5O3/c1-11(7-13-8-12(2)18-19-13)17-16(22)15-9-14(24-20-15)10-21-3-5-23-6-4-21/h8-9,11H,3-7,10H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: IZICKMCLIMMOHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.335237
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17478715
• LogD (pH = 7.4): -0.005231014
• Log P: -0.002581494
• 摩尔折射率: 90.651 cm^3
• 极化性: 33.60562 Å^3
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.4
• LOG S: -1.74
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 6