3-(dimethyl-1,2-oxazol-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide

• ChemBase编号: 825523
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c(onc1C)C)CCC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(CCc1c(C)noc1C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H24N2O3/c1-13-17(14(2)24-21-13)7-8-19(22)20-12-15-9-10-23-18-6-4-3-5-16(18)11-15/h3-6,15H,7-12H2,1-2H3,(H,20,22)
• InChIKey: WVEJNWMCDCWJNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.240703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3591907
• LogD (pH = 7.4): 2.359244
• Log P: 2.3592448
• 摩尔折射率: 93.0405 cm^3
• 极化性: 35.32146 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.83
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5