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

• ChemBase编号: 722564
• 分子式: C23H25NO3S
• 平均质量: 395.5145
• 单一同位素质量: 395.15551467
• SMILES: N1(C(=O)C2CCC2)Cc2c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCC1
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)C(=O)C1CCC1)c1ccc(s1)C
• InChI: InChI=1S/C23H25NO3S/c1-3-4-11-26-20-14-18(21-9-8-16(2)28-21)13-19-15-24(10-12-27-22(19)20)23(25)17-6-5-7-17/h1,8-9,13-14,17H,4-7,10-12,15H2,2H3
• InChIKey: BPGMUWSOJIAJCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4660125
• LogD (pH = 7.4): 4.466013
• Log P: 4.466013
• 摩尔折射率: 111.2471 cm^3
• 极化性: 43.78749 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.41
• LOG S: -6.12
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6