8-methoxy-2-methyl-4-(5-phenoxyfuran-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 819324
• 分子式: C22H21NO5
• 平均质量: 379.40584
• 单一同位素质量: 379.14197278
• SMILES: N1(C(=O)c2oc(cc2)Oc2ccccc2)Cc2c(OC(C1)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)C(=O)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C22H21NO5/c1-15-13-23(14-16-8-9-18(25-2)12-20(16)26-15)22(24)19-10-11-21(28-19)27-17-6-4-3-5-7-17/h3-12,15H,13-14H2,1-2H3
• InChIKey: DMZSPAAOHYPEDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-methyl-4-(5-phenoxyfuran-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 8-methoxy-2-methyl-4-(5-phenoxyfuran-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 8-methoxy-2-methyl-4-(5-phenoxy-2-furoyl)-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): 3.5752437
• LogD (pH = 7.4): 3.5752437
• Log P: 3.5752437
• 摩尔折射率: 102.8036 cm^3
• 极化性: 39.796894 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: 4.68
• LOG S: -3.63
• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 3