2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(2S)-pyrrolidin-2-ylmethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 427878
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC[C@H]1NCCC1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NC[C@@H]1CCCN1
• InChI: InChI=1S/C17H19N3O5/c21-17(19-7-11-2-1-5-18-11)13-8-23-16(20-13)9-22-12-3-4-14-15(6-12)25-10-24-14/h3-4,6,8,11,18H,1-2,5,7,9-10H2,(H,19,21)/t11-/m0/s1
• InChIKey: VOASFDBQFVRXSC-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(2S)-pyrrolidin-2-ylmethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(2S)-pyrrolidin-2-ylmethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-[(2S)-pyrrolidin-2-ylmethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.209393
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4958313
• LogD (pH = 7.4): -2.1596746
• Log P: 0.58075655
• 摩尔折射率: 86.4758 cm^3
• 极化性: 33.824276 Å^3
• 极化表面积: 94.85 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: 7
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.0
• 极化表面积: 94.85 Å^2
• 可自由旋转的化学键: 6