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

• ChemBase编号: 672724
• 分子式: C27H27NO5S
• 平均质量: 477.57198
• 单一同位素质量: 477.16099397
• SMILES: N1(C(=O)c2cc(cc(c2)OC)OC)Cc2c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCC1
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)C(=O)c1cc(OC)cc(c1)OC)c1ccc(s1)C
• InChI: InChI=1S/C27H27NO5S/c1-5-6-10-32-24-15-19(25-8-7-18(2)34-25)12-21-17-28(9-11-33-26(21)24)27(29)20-13-22(30-3)16-23(14-20)31-4/h1,7-8,12-16H,6,9-11,17H2,2-4H3
• InChIKey: XAFSGUIEPPUGHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.78048
• LogD (pH = 7.4): 4.78048
• Log P: 4.78048
• 摩尔折射率: 132.8438 cm^3
• 极化性: 51.5621 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.96
• LOG S: -7.12
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 6