2,7-dimethyl-4-[3-(prop-2-en-1-yloxy)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 463041
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)Cc2c(OC(C1)C)ccc(c2)C
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CC(C)Oc2c(C1)cc(C)cc2
• InChI: InChI=1S/C21H23NO3/c1-4-10-24-19-7-5-6-17(12-19)21(23)22-13-16(3)25-20-9-8-15(2)11-18(20)14-22/h4-9,11-12,16H,1,10,13-14H2,2-3H3
• InChIKey: IUFLHSSEECGFNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-4-[3-(prop-2-en-1-yloxy)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2,7-dimethyl-4-[3-(prop-2-en-1-yloxy)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[3-(allyloxy)benzoyl]-2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.17009
• LogD (pH = 7.4): 4.17009
• Log P: 4.17009
• 摩尔折射率: 99.1225 cm^3
• 极化性: 37.78729 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 4.81
• LOG S: -4.43
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4