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

• ChemBase编号: 511196
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(C(=O)N2Cc3c(OC(C2)C)cc(cc3)OC)c(noc1C)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C22H22N2O4/c1-14-12-24(13-17-9-10-18(26-3)11-19(17)27-14)22(25)20-15(2)28-23-21(20)16-7-5-4-6-8-16/h4-11,14H,12-13H2,1-3H3
• InChIKey: KYWKHVSCMMJCQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-methyl-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 8-methoxy-2-methyl-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 8-methoxy-2-methyl-4-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5226002
• LogD (pH = 7.4): 3.5226014
• Log P: 3.5226014
• 摩尔折射率: 106.2745 cm^3
• 极化性: 41.286366 Å^3
• 极化表面积: 64.8 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0
• Log P: 4.27
• LOG S: -3.41
• 极化表面积: 64.8 Å^2