2-(4-fluorophenyl)-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: 734391
• 分子式: C29H33FN2O3S
• 平均质量: 508.6473232
• 单一同位素质量: 508.21959215
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCC2CN(CCC2)C)OCCN(C(=O)Cc2ccc(F)cc2)C1
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccc(cc1)F)c1ccc(s1)C
• InChI: InChI=1S/C29H33FN2O3S/c1-20-5-10-27(36-20)23-15-24-18-32(28(33)14-21-6-8-25(30)9-7-21)12-13-34-29(24)26(16-23)35-19-22-4-3-11-31(2)17-22/h5-10,15-16,22H,3-4,11-14,17-19H2,1-2H3
• InChIKey: OWTZSHGYDZQOGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-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-(4-fluorophenyl)-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-[(4-fluorophenyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.119441
• LogD (pH = 7.4): 3.7806978
• Log P: 5.230909
• 摩尔折射率: 142.0203 cm^3
• 极化性: 55.653572 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 5.49
• LOG S: -6.87
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6