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

• ChemBase编号: 369290
• 分子式: C22H22N2O3S
• 平均质量: 394.48668
• 单一同位素质量: 394.13511357
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1Cc2c(OC(C1)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)C(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C22H22N2O3S/c1-15-12-24(13-17-8-9-18(26-2)11-20(17)27-15)22(25)19-14-28-21(23-19)10-16-6-4-3-5-7-16/h3-9,11,14-15H,10,12-13H2,1-2H3
• InChIKey: RGNVWCWAPBXOPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-benzyl-1,3-thiazole-4-carbonyl)-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2-benzyl-1,3-thiazole-4-carbonyl)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(2-benzyl-1,3-thiazol-4-yl)carbonyl]-8-methoxy-2-methyl-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): 3.9274654
• LogD (pH = 7.4): 3.9274666
• Log P: 3.9274666
• 摩尔折射率: 108.9176 cm^3
• 极化性: 41.73139 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 4.2
• LOG S: -4.32
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3