9-(but-3-yn-1-yloxy)-7-(5-methylthiophen-2-yl)-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 688526
• 分子式: C26H25N3O2S2
• 平均质量: 475.6256
• 单一同位素质量: 475.13881906
• SMILES: n1(c2nccs2)c(CN2Cc3c(c(cc(c4sc(cc4)C)c3)OCCC#C)OCC2)ccc1
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)Cc1cccn1c1nccs1)c1ccc(s1)C
• InChI: InChI=1S/C26H25N3O2S2/c1-3-4-12-30-23-16-20(24-8-7-19(2)33-24)15-21-17-28(11-13-31-25(21)23)18-22-6-5-10-29(22)26-27-9-14-32-26/h1,5-10,14-16H,4,11-13,17-18H2,2H3
• InChIKey: IHRBGCDFSCMDBH-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-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-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-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-(3-butyn-1-yloxy)-7-(5-methyl-2-thienyl)-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-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): 4.7001767
• LogD (pH = 7.4): 5.877599
• Log P: 5.963789
• 摩尔折射率: 143.8999 cm^3
• 极化性: 52.14719 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.82
• LOG S: -6.16
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 8