N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 484017
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(nnc(o1)CCC)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CCCc1nnc(o1)C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C16H19N3O3/c1-3-6-14-17-18-15(22-14)16(20)19(2)10-12-9-11-7-4-5-8-13(11)21-12/h4-5,7-8,12H,3,6,9-10H2,1-2H3
• InChIKey: HDHWOJWGUXSDGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6420972
• LogD (pH = 7.4): 1.6420972
• Log P: 1.6420972
• 摩尔折射率: 82.5332 cm^3
• 极化性: 30.678097 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 1.97
• LOG S: -3.08
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5