9-(but-3-yn-1-yloxy)-4-(4-fluorobenzoyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 579240
• 分子式: C25H22FNO3S
• 平均质量: 435.5104832
• 单一同位素质量: 435.13044279
• SMILES: N1(C(=O)c2ccc(cc2)F)Cc2c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCC1
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)C(=O)c1ccc(cc1)F)c1ccc(s1)C
• InChI: InChI=1S/C25H22FNO3S/c1-3-4-12-29-22-15-19(23-10-5-17(2)31-23)14-20-16-27(11-13-30-24(20)22)25(28)18-6-8-21(26)9-7-18/h1,5-10,14-15H,4,11-13,16H2,2H3
• InChIKey: VDBUYNBLEQXKGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(but-3-yn-1-yloxy)-4-(4-fluorobenzoyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-(but-3-yn-1-yloxy)-4-(4-fluorobenzoyl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-(3-butyn-1-yloxy)-4-(4-fluorobenzoyl)-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2385244
• LogD (pH = 7.4): 5.2385244
• Log P: 5.2385244
• 摩尔折射率: 120.1338 cm^3
• 极化性: 46.17864 Å^3
• 极化表面积: 38.77 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 5.94
• LOG S: -7.51
• 极化表面积: 38.77 Å^2