1-[9-(but-3-yn-1-yloxy)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(2,5-dimethoxyphenyl)ethan-1-one

• ChemBase编号: 423482
• 分子式: C28H29NO5S
• 平均质量: 491.59856
• 单一同位素质量: 491.17664403
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCCN(C(=O)Cc2c(ccc(c2)OC)OC)C1
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)C(=O)Cc1cc(OC)ccc1OC)c1ccc(s1)C
• InChI: InChI=1S/C28H29NO5S/c1-5-6-12-33-25-16-21(26-10-7-19(2)35-26)14-22-18-29(11-13-34-28(22)25)27(30)17-20-15-23(31-3)8-9-24(20)32-4/h1,7-10,14-16H,6,11-13,17-18H2,2-4H3
• InChIKey: JSHXNVCVLIGCAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-(but-3-yn-1-yloxy)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(2,5-dimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[9-(but-3-yn-1-yloxy)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2,5-dimethoxyphenyl)ethanone
• 别名: 9-(3-butyn-1-yloxy)-4-[(2,5-dimethoxyphenyl)acetyl]-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): 4.7606454
• LogD (pH = 7.4): 4.7606454
• Log P: 4.7606454
• 摩尔折射率: 136.8952 cm^3
• 极化性: 53.617657 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.24
• LOG S: -6.92
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7