3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 768775
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)Nc2cc3c(NC(=O)CO3)cc2)CC1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)NC(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C18H21N5O3/c1-11-7-12(2)23(21-11)14-5-6-22(9-14)18(25)19-13-3-4-15-16(8-13)26-10-17(24)20-15/h3-4,7-8,14H,5-6,9-10H2,1-2H3,(H,19,25)(H,20,24)
• InChIKey: KBSQMPBGFZHJKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)pyrrolidine-1-carboxamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.657623
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.61207634
• LogD (pH = 7.4): 0.6147874
• Log P: 0.6148452
• 摩尔折射率: 109.4584 cm^3
• 极化性: 35.946518 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.31
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 2