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

• ChemBase编号: 349098
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: O1C(CN(Cc2c1cccc2)CCNC(=O)C(CC)C)c1ccccc1
• Canonical SMILES: CCC(C(=O)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1)C
• InChI: InChI=1S/C22H28N2O2/c1-3-17(2)22(25)23-13-14-24-15-19-11-7-8-12-20(19)26-21(16-24)18-9-5-4-6-10-18/h4-12,17,21H,3,13-16H2,1-2H3,(H,23,25)
• InChIKey: TWNPTKFYBPJEQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.780181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.074096
• LogD (pH = 7.4): 3.7173083
• Log P: 4.07964
• 摩尔折射率: 104.5737 cm^3
• 极化性: 41.02996 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.22
• LOG S: -4.11
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5