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

• ChemBase编号: 724222
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CC(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C(Cn1c(=O)oc2c1cc(C)cc2)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H18N4O3/c1-10-5-6-15-14(7-10)21(17(23)24-15)9-16(22)18-8-13-11-3-2-4-12(11)19-20-13/h5-7H,2-4,8-9H2,1H3,(H,18,22)(H,19,20)
• InChIKey: JTROATMXUHEXQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.159883
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4856265
• LogD (pH = 7.4): 1.485737
• Log P: 1.485739
• 摩尔折射率: 87.9153 cm^3
• 极化性: 32.89032 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.97
• 极化表面积: 92.92 Å^2
• 可自由旋转的化学键: 4