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

• ChemBase编号: 579516
• 分子式: C26H25NO4S
• 平均质量: 447.546
• 单一同位素质量: 447.15042929
• SMILES: N1(C(=O)c2cc(OC)ccc2)Cc2c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCC1
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)C(=O)c1cccc(c1)OC)c1ccc(s1)C
• InChI: InChI=1S/C26H25NO4S/c1-4-5-12-30-23-16-20(24-10-9-18(2)32-24)14-21-17-27(11-13-31-25(21)23)26(28)19-7-6-8-22(15-19)29-3/h1,6-10,14-16H,5,11-13,17H2,2-3H3
• InChIKey: OFAPLSAELWNXHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(but-3-yn-1-yloxy)-4-(3-methoxybenzoyl)-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-methoxybenzoyl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-(3-butyn-1-yloxy)-4-(3-methoxybenzoyl)-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): 4.938151
• LogD (pH = 7.4): 4.938151
• Log P: 4.938151
• 摩尔折射率: 126.3806 cm^3
• 极化性: 49.04318 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.94
• LOG S: -6.98
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6