N-{4-[(oxolan-2-ylmethyl)carbamoyl]phenyl}-3-(pyridin-3-yl)azetidine-1-carboxamide

• ChemBase编号: 823875
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(C(=O)Nc2ccc(C(=O)NCC3OCCC3)cc2)CC(C1)c1cnccc1
• Canonical SMILES: O=C(N1CC(C1)c1cccnc1)Nc1ccc(cc1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C21H24N4O3/c26-20(23-12-19-4-2-10-28-19)15-5-7-18(8-6-15)24-21(27)25-13-17(14-25)16-3-1-9-22-11-16/h1,3,5-9,11,17,19H,2,4,10,12-14H2,(H,23,26)(H,24,27)
• InChIKey: VNRDNVZWOIAFQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(oxolan-2-ylmethyl)carbamoyl]phenyl}-3-(pyridin-3-yl)azetidine-1-carboxamide
• IUPAC传统名: N-{4-[(oxolan-2-ylmethyl)carbamoyl]phenyl}-3-(pyridin-3-yl)azetidine-1-carboxamide
• 别名: 3-pyridin-3-yl-N-(4-{[(tetrahydrofuran-2-ylmethyl)amino]carbonyl}phenyl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.827546
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0169369
• LogD (pH = 7.4): 1.1003524
• Log P: 1.1015581
• 摩尔折射率: 106.8718 cm^3
• 极化性: 40.010246 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.02
• LOG S: -2.0
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5