2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 316972
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: N1(Cc2c(OC(C1)c1ccccc1)cccc2)CC(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)CN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C20H22N2O2/c1-2-12-21-20(23)15-22-13-17-10-6-7-11-18(17)24-19(14-22)16-8-4-3-5-9-16/h2-11,19H,1,12-15H2,(H,21,23)
• InChIKey: ITBPROUWHKYZOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.36556
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5099814
• LogD (pH = 7.4): 2.8570147
• Log P: 2.9956532
• 摩尔折射率: 95.3439 cm^3
• 极化性: 37.102604 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.51
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5