9-methoxy-4-[4-(morpholin-4-yl)benzoyl]-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 577186
• 分子式: C25H26N2O4S
• 平均质量: 450.54994
• 单一同位素质量: 450.16132832
• SMILES: N1(C(=O)c2ccc(N3CCOCC3)cc2)Cc2c(c(cc(c3sccc3)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1ccc(cc1)N1CCOCC1)c1cccs1
• InChI: InChI=1S/C25H26N2O4S/c1-29-22-16-19(23-3-2-14-32-23)15-20-17-27(10-13-31-24(20)22)25(28)18-4-6-21(7-5-18)26-8-11-30-12-9-26/h2-7,14-16H,8-13,17H2,1H3
• InChIKey: ZSRARTKJVXSPNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-[4-(morpholin-4-yl)benzoyl]-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-[4-(morpholin-4-yl)benzoyl]-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-[4-(4-morpholinyl)benzoyl]-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 极化性: 48.807003 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8227594
• LogD (pH = 7.4): 3.8227606
• Log P: 3.8227606
• 摩尔折射率: 126.029 cm^3

Provided by Chembridge

• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 4.78
• LOG S: -5.19