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

• ChemBase编号: 597566
• 分子式: C22H20N2O3S2
• 平均质量: 424.5358
• 单一同位素质量: 424.09153451
• SMILES: N1(C(=O)c2scnc2)Cc2c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCC1
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)C(=O)c1cncs1)c1ccc(s1)C
• InChI: InChI=1S/C22H20N2O3S2/c1-3-4-8-26-18-11-16(19-6-5-15(2)29-19)10-17-13-24(7-9-27-21(17)18)22(25)20-12-23-14-28-20/h1,5-6,10-12,14H,4,7-9,13H2,2H3
• InChIKey: MMIKVULMCRDMQM-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-(1,3-thiazole-5-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-(1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-(3-butyn-1-yloxy)-7-(5-methyl-2-thienyl)-4-(1,3-thiazol-5-ylcarbonyl)-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): 3.8870502
• LogD (pH = 7.4): 3.8870544
• Log P: 3.8870544
• 摩尔折射率: 114.9099 cm^3
• 极化性: 44.331886 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: 4.44
• LOG S: -5.95
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6