N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide

• ChemBase编号: 329634
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N(Cc1c2c(n[nH]1)CCC2)C
• Canonical SMILES: O=C(N(Cc1[nH]nc2c1CCC2)C)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C17H18N4O3/c1-20(9-13-11-5-4-6-12(11)18-19-13)16(22)10-21-14-7-2-3-8-15(14)24-17(21)23/h2-3,7-8H,4-6,9-10H2,1H3,(H,18,19)
• InChIKey: LGHYEFHNXCKJSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
• 别名: N-methyl-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.046628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1435665
• LogD (pH = 7.4): 1.1443354
• Log P: 1.1443453
• 摩尔折射率: 87.7152 cm^3
• 极化性: 32.96403 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.53
• 极化表面积: 84.13 Å^2
• 可自由旋转的化学键: 4