N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)propanamide

• ChemBase编号: 774193
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(noc1CCC(=O)N(Cc1noc2c1CCCC2)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-24(13-16-15-9-5-6-10-17(15)26-22-16)19(25)12-11-18-21-20(23-27-18)14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-13H2,1H3
• InChIKey: ILDFBUYMIPKHKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)propanamide
• IUPAC传统名: N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)propanamide
• 别名: N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2789798
• LogD (pH = 7.4): 3.2789807
• Log P: 3.2789807
• 摩尔折射率: 112.0809 cm^3
• 极化性: 38.205612 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.39
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 6