N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2-methoxyethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 844227
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1[nH]c2c(c1CNC(=O)c1cc3oc(nc3cc1)CCOC)CCC2
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H20N4O3/c1-24-8-7-17-20-14-6-5-11(9-16(14)25-17)18(23)19-10-15-12-3-2-4-13(12)21-22-15/h5-6,9H,2-4,7-8,10H2,1H3,(H,19,23)(H,21,22)
• InChIKey: MXOOKNYCCXSAEN-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-(2-methoxyethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2-methoxyethyl)-1,3-benzoxazole-6-carboxamide
• 别名: 2-(2-methoxyethyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.228093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4619305
• LogD (pH = 7.4): 1.4620444
• Log P: 1.4620459
• 摩尔折射率: 92.9822 cm^3
• 极化性: 35.690647 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.2
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6