2-(2,5-dimethoxyphenyl)-1-{9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one

• ChemBase编号: 742996
• 分子式: C31H38N2O5S
• 平均质量: 550.70882
• 单一同位素质量: 550.25014333
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCC2CN(CCC2)C)OCCN(C(=O)Cc2c(ccc(c2)OC)OC)C1
• Canonical SMILES: COc1ccc(cc1CC(=O)N1CCOc2c(C1)cc(cc2OCC1CCCN(C1)C)c1ccc(s1)C)OC
• InChI: InChI=1S/C31H38N2O5S/c1-21-7-10-29(39-21)24-14-25-19-33(30(34)17-23-15-26(35-3)8-9-27(23)36-4)12-13-37-31(25)28(16-24)38-20-22-6-5-11-32(2)18-22/h7-10,14-16,22H,5-6,11-13,17-20H2,1-4H3
• InChIKey: ASLIKJJMMURXMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-1-{9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-1-{9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}ethanone
• 别名: 4-[(2,5-dimethoxyphenyl)acetyl]-9-[(1-methyl-3-piperidinyl)methoxy]-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6613965
• LogD (pH = 7.4): 3.3226533
• Log P: 4.7728643
• 摩尔折射率: 154.7303 cm^3
• 极化性: 61.03865 Å^3
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.17
• LOG S: -6.21
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 6