4-(furan-3-carbonyl)-9-methoxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 384684
• 分子式: C22H21NO4
• 平均质量: 363.40644
• 单一同位素质量: 363.14705816
• SMILES: N1(C(=O)c2cocc2)Cc2c(c(cc(c2)c2ccc(cc2)C)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cocc1)c1ccc(cc1)C
• InChI: InChI=1S/C22H21NO4/c1-15-3-5-16(6-4-15)18-11-19-13-23(22(24)17-7-9-26-14-17)8-10-27-21(19)20(12-18)25-2/h3-7,9,11-12,14H,8,10,13H2,1-2H3
• InChIKey: RYXOWHSOHGSMHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-3-carbonyl)-9-methoxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(furan-3-carbonyl)-9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3-furoyl)-9-methoxy-7-(4-methylphenyl)-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): 3.8097363
• LogD (pH = 7.4): 3.8097363
• Log P: 3.8097363
• 摩尔折射率: 103.1906 cm^3
• 极化性: 40.31361 Å^3
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.45
• LOG S: -4.33
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 2