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

• ChemBase编号: 770385
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: C1(C(=O)N(Cc2noc3c2CCCC3)C)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C16H23N3O3/c1-3-19-9-11(8-15(19)20)16(21)18(2)10-13-12-6-4-5-7-14(12)22-17-13/h11H,3-10H2,1-2H3
• InChIKey: YIKRZPYQUQJZSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 1-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40677342
• LogD (pH = 7.4): 0.4067745
• Log P: 0.4067745
• 摩尔折射率: 82.6508 cm^3
• 极化性: 31.108376 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.02
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4