4-methyl-N-[2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 313432
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(c(nco1)C)C(=O)NCCN1Cc2c(OC(C1)C)cccc2
• Canonical SMILES: CC1CN(CCNC(=O)c2ocnc2C)Cc2c(O1)cccc2
• InChI: InChI=1S/C17H21N3O3/c1-12-9-20(10-14-5-3-4-6-15(14)23-12)8-7-18-17(21)16-13(2)19-11-22-16/h3-6,11-12H,7-10H2,1-2H3,(H,18,21)
• InChIKey: AEFYLGBJMLDCSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-oxazole-5-carboxamide
• 别名: 4-methyl-N-[2-(2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.078187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4443677
• LogD (pH = 7.4): 0.7746227
• Log P: 0.8713213
• 摩尔折射率: 86.7562 cm^3
• 极化性: 33.046677 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.7
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4