1-[2-(dimethylamino)ethyl]-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 788813
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C1(C(=O)N(Cc2noc3c2CCCC3)C)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N(Cc1noc2c1CCCC2)C)C
• InChI: InChI=1S/C18H28N4O3/c1-20(2)8-9-22-11-13(10-17(22)23)18(24)21(3)12-15-14-6-4-5-7-16(14)25-19-15/h13H,4-12H2,1-3H3
• InChIKey: OKHGSAWIRHEFDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7860656
• LogD (pH = 7.4): -1.0307505
• Log P: 0.068611056
• 摩尔折射率: 95.9213 cm^3
• 极化性: 36.302437 Å^3
• 极化表面积: 69.89 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: 0
• Log P: -0.04
• LOG S: -3.02
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6