9-methoxy-7-(4-methylphenyl)-4-(1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 550006
• 分子式: C21H20N2O3S
• 平均质量: 380.4601
• 单一同位素质量: 380.11946351
• SMILES: N1(C(=O)c2scnc2)Cc2c(c(cc(c2)c2ccc(cc2)C)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cncs1)c1ccc(cc1)C
• InChI: InChI=1S/C21H20N2O3S/c1-14-3-5-15(6-4-14)16-9-17-12-23(21(24)19-11-22-13-27-19)7-8-26-20(17)18(10-16)25-2/h3-6,9-11,13H,7-8,12H2,1-2H3
• InChIKey: ODKANQRNQQJYDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(4-methylphenyl)-4-(1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(4-methylphenyl)-4-(1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(4-methylphenyl)-4-(1,3-thiazol-5-ylcarbonyl)-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): 3.4607184
• LogD (pH = 7.4): 3.4607227
• Log P: 3.460723
• 摩尔折射率: 105.6697 cm^3
• 极化性: 41.23624 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 3.99
• LOG S: -4.19
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 2