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

• ChemBase编号: 396818
• 分子式: C21H20N2O4S
• 平均质量: 396.4595
• 单一同位素质量: 396.11437813
• SMILES: N1(C(=O)c2scnc2)Cc2c(c(cc(c2)c2c(OC)cccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cncs1)c1ccccc1OC
• InChI: InChI=1S/C21H20N2O4S/c1-25-17-6-4-3-5-16(17)14-9-15-12-23(21(24)19-11-22-13-28-19)7-8-27-20(15)18(10-14)26-2/h3-6,9-11,13H,7-8,12H2,1-2H3
• InChIKey: JVNCXUSWPAHSSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(2-methoxyphenyl)-4-(1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(2-methoxyphenyl)-4-(1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(2-methoxyphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7896256
• LogD (pH = 7.4): 2.7896302
• Log P: 2.7896302
• 摩尔折射率: 107.0917 cm^3
• 极化性: 41.99982 Å^3
• 极化表面积: 60.89 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: 2.87
• LOG S: -3.76
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 2