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

• ChemBase编号: 589170
• 分子式: C23H22N2O3S2
• 平均质量: 438.56238
• 单一同位素质量: 438.10718457
• SMILES: c1(nc(sc1)C)C(=O)N1Cc2c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCC1
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)C(=O)c1csc(n1)C)c1ccc(s1)C
• InChI: InChI=1S/C23H22N2O3S2/c1-4-5-9-27-20-12-17(21-7-6-15(2)30-21)11-18-13-25(8-10-28-22(18)20)23(26)19-14-29-16(3)24-19/h1,6-7,11-12,14H,5,8-10,13H2,2-3H3
• InChIKey: NFDQGMQUSJKCAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(but-3-yn-1-yloxy)-4-(2-methyl-1,3-thiazole-4-carbonyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-(but-3-yn-1-yloxy)-4-(2-methyl-1,3-thiazole-4-carbonyl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-(3-butyn-1-yloxy)-4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-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): 4.2635274
• LogD (pH = 7.4): 4.2635303
• Log P: 4.2635303
• 摩尔折射率: 119.1945 cm^3
• 极化性: 46.084793 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: 4.94
• LOG S: -7.09
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6