3-ethoxy-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-(prop-2-en-1-yloxy)-N-(propan-2-yl)benzamide

• ChemBase编号: 756624
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C(=O)(N(Cc1nnc(o1)CC)C(C)C)c1cc(c(cc1)OCC=C)OCC
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)N(C(C)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C20H27N3O4/c1-6-11-26-16-10-9-15(12-17(16)25-8-3)20(24)23(14(4)5)13-19-22-21-18(7-2)27-19/h6,9-10,12,14H,1,7-8,11,13H2,2-5H3
• InChIKey: MKWUOOAEINJWMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-(prop-2-en-1-yloxy)-N-(propan-2-yl)benzamide
• IUPAC传统名: 3-ethoxy-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-4-(prop-2-en-1-yloxy)benzamide
• 别名: 4-(allyloxy)-3-ethoxy-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropylbenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4200163
• LogD (pH = 7.4): 2.4200163
• Log P: 2.4200163
• 摩尔折射率: 104.8677 cm^3
• 极化性: 39.176693 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.57
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 10