2-cyclopropyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 325881
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: c1(nc2c(o1)cc(C(=O)N(Cc1cnccc1)C[C@H]1NC(=O)CC1)cc2)C1CC1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1ccc2c(c1)oc(n2)C1CC1)Cc1cccnc1
• InChI: InChI=1S/C22H22N4O3/c27-20-8-6-17(24-20)13-26(12-14-2-1-9-23-11-14)22(28)16-5-7-18-19(10-16)29-21(25-18)15-3-4-15/h1-2,5,7,9-11,15,17H,3-4,6,8,12-13H2,(H,24,27)/t17-/m0/s1
• InChIKey: PJXXBYDJPPCARG-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide
• 别名: 2-cyclopropyl-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-N-(3-pyridinylmethyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.575632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2638863
• LogD (pH = 7.4): 1.3351425
• Log P: 1.3361523
• 摩尔折射率: 105.8496 cm^3
• 极化性: 41.60202 Å^3
• 极化表面积: 88.33 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: 1
• Log P: 1.0
• LOG S: -2.7
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6