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

• ChemBase编号: 837390
• 分子式: C24H22N2O3S
• 平均质量: 418.50808
• 单一同位素质量: 418.13511357
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCC1
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)C(=O)c1cccnc1)c1ccc(s1)C
• InChI: InChI=1S/C24H22N2O3S/c1-3-4-11-28-21-14-19(22-8-7-17(2)30-22)13-20-16-26(10-12-29-23(20)21)24(27)18-6-5-9-25-15-18/h1,5-9,13-15H,4,10-12,16H2,2H3
• InChIKey: YZVVPWBKVQRVTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(but-3-yn-1-yloxy)-7-(5-methylthiophen-2-yl)-4-(pyridine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-(but-3-yn-1-yloxy)-7-(5-methylthiophen-2-yl)-4-(pyridine-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-(3-butyn-1-yloxy)-7-(5-methyl-2-thienyl)-4-(3-pyridinylcarbonyl)-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): 3.8732388
• LogD (pH = 7.4): 3.8780878
• Log P: 3.87815
• 摩尔折射率: 117.7605 cm^3
• 极化性: 45.62879 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 4.62
• LOG S: -6.37
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6