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

• ChemBase编号: 552449
• 分子式: C23H23NO4S
• 平均质量: 409.49802
• 单一同位素质量: 409.13477922
• SMILES: c12c(c(cc(c3sccc3)c1)OC)OCCN(C2)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCOc2c(C1)cc(cc2OC)c1cccs1
• InChI: InChI=1S/C23H23NO4S/c1-26-20-13-18(21-4-3-11-29-21)12-19-15-24(9-10-28-22(19)20)14-16-5-7-17(8-6-16)23(25)27-2/h3-8,11-13H,9-10,14-15H2,1-2H3
• InChIKey: XGGLEVOTXVFDJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}benzoate
• 别名: methyl 4-{[9-methoxy-7-(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): 3.1301649
• LogD (pH = 7.4): 4.4513474
• Log P: 4.5800986
• 摩尔折射率: 114.2221 cm^3
• 极化性: 45.292156 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.17
• LOG S: -4.8
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4