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

• ChemBase编号: 343010
• 分子式: C26H25NO3S
• 平均质量: 431.5466
• 单一同位素质量: 431.15551467
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCCN(C(=O)Cc2ccccc2)C1
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)C(=O)Cc1ccccc1)c1ccc(s1)C
• InChI: InChI=1S/C26H25NO3S/c1-3-4-13-29-23-17-21(24-11-10-19(2)31-24)16-22-18-27(12-14-30-26(22)23)25(28)15-20-8-6-5-7-9-20/h1,5-11,16-17H,4,12-15,18H2,2H3
• InChIKey: NEWMWQZUHODAQB-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-phenylethan-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-phenylethanone
• 别名: 9-(3-butyn-1-yloxy)-7-(5-methyl-2-thienyl)-4-(phenylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.075988
• LogD (pH = 7.4): 5.075988
• Log P: 5.075988
• 摩尔折射率: 123.9688 cm^3
• 极化性: 48.595108 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.23
• LOG S: -7.09
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7