7-(3-chlorophenyl)-4-(5-methoxyfuran-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 722298
• 分子式: C21H18ClNO5
• 平均质量: 399.82432
• 单一同位素质量: 399.08735036
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3cc(Cl)ccc3)O)OCC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H18ClNO5/c1-26-19-6-5-18(28-19)21(25)23-7-8-27-20-15(12-23)9-14(11-17(20)24)13-3-2-4-16(22)10-13/h2-6,9-11,24H,7-8,12H2,1H3
• InChIKey: FIMFJNZHOLNFRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(5-methoxyfuran-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-(5-methoxyfuran-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-(5-methoxy-2-furoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.606055
• LogD (pH = 7.4): 3.6036148
• Log P: 3.6060863
• 摩尔折射率: 104.0659 cm^3
• 极化性: 41.04507 Å^3
• 极化表面积: 72.14 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: 5
• 质子供体: 1
• Log P: 3.88
• LOG S: -5.43
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 3