N-(1,2-oxazol-3-ylmethyl)-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 843336
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: N1(Cc2c(OC(C1)c1ccccc1)cccc2)CC(=O)NCc1nocc1
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cccc2)c1ccccc1)NCc1ccon1
• InChI: InChI=1S/C21H21N3O3/c25-21(22-12-18-10-11-26-23-18)15-24-13-17-8-4-5-9-19(17)27-20(14-24)16-6-2-1-3-7-16/h1-11,20H,12-15H2,(H,22,25)
• InChIKey: IUPRQKMSHMWHTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-oxazol-3-ylmethyl)-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: N-(1,2-oxazol-3-ylmethyl)-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• 别名: N-(3-isoxazolylmethyl)-2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.185205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3151362
• LogD (pH = 7.4): 2.3727384
• Log P: 2.4348938
• 摩尔折射率: 101.7136 cm^3
• 极化性: 39.219563 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 2.63
• LOG S: -3.51
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5