N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 511920
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: N(C(=O)c1cc2c(OCCO2)cc1)(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1ccc2c(c1)OCCO2)Cc1ccccn1
• InChI: InChI=1S/C20H21N3O4/c24-19-7-5-16(22-19)13-23(12-15-3-1-2-8-21-15)20(25)14-4-6-17-18(11-14)27-10-9-26-17/h1-4,6,8,11,16H,5,7,9-10,12-13H2,(H,22,24)/t16-/m0/s1
• InChIKey: FKPCPUOUAHNTEB-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.551187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6636033
• LogD (pH = 7.4): 0.6810486
• Log P: 0.6812762
• 摩尔折射率: 97.7798 cm^3
• 极化性: 37.723766 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -1.82
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5