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

• ChemBase编号: 667395
• 分子式: C22H21NO4
• 平均质量: 363.40644
• 单一同位素质量: 363.14705816
• SMILES: N1(C(=O)c2occc2)Cc2c(c(cc(c2)c2ccc(cc2)C)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1ccco1)c1ccc(cc1)C
• InChI: InChI=1S/C22H21NO4/c1-15-5-7-16(8-6-15)17-12-18-14-23(22(24)19-4-3-10-26-19)9-11-27-21(18)20(13-17)25-2/h3-8,10,12-13H,9,11,14H2,1-2H3
• InChIKey: AWSMKNBARFLYFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-2-carbonyl)-9-methoxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(furan-2-carbonyl)-9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-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): 3.7297373
• LogD (pH = 7.4): 3.7297373
• Log P: 3.7297373
• 摩尔折射率: 103.0681 cm^3
• 极化性: 40.3171 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: -4.51
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 2