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

• ChemBase编号: 326468
• 分子式: C22H21NO5
• 平均质量: 379.40584
• 单一同位素质量: 379.14197278
• SMILES: N1(C(=O)c2occc2)Cc2c(c(cc(c2)c2c(OC)cccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1ccco1)c1ccccc1OC
• InChI: InChI=1S/C22H21NO5/c1-25-18-7-4-3-6-17(18)15-12-16-14-23(22(24)19-8-5-10-27-19)9-11-28-21(16)20(13-15)26-2/h3-8,10,12-13H,9,11,14H2,1-2H3
• InChIKey: OJHGNRPBPHEDPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-2-carbonyl)-9-methoxy-7-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(furan-2-carbonyl)-9-methoxy-7-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-furoyl)-9-methoxy-7-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0586445
• LogD (pH = 7.4): 3.0586445
• Log P: 3.0586445
• 摩尔折射率: 104.4901 cm^3
• 极化性: 41.072887 Å^3
• 极化表面积: 61.14 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: 5
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.08
• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 2