methyl 4-{[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}benzoate

• ChemBase编号: 834373
• 分子式: C24H25NO4S
• 平均质量: 423.5246
• 单一同位素质量: 423.15042929
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCOc2c(C1)cc(cc2OC)c1ccc(s1)C
• InChI: InChI=1S/C24H25NO4S/c1-16-4-9-22(30-16)19-12-20-15-25(10-11-29-23(20)21(13-19)27-2)14-17-5-7-18(8-6-17)24(26)28-3/h4-9,12-13H,10-11,14-15H2,1-3H3
• InChIKey: OXOZFEKMHBECNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}benzoate
• 别名: methyl 4-{[9-methoxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.737074
• LogD (pH = 7.4): 5.086402
• Log P: 5.2259593
• 摩尔折射率: 119.2784 cm^3
• 极化性: 47.052773 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.67
• LOG S: -5.46
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4