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

• ChemBase编号: 831360
• 分子式: C28H29NO4S
• 平均质量: 475.59916
• 单一同位素质量: 475.18172941
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCCN(C(=O)CCc2c(OC)cccc2)C1
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)C(=O)CCc1ccccc1OC)c1ccc(s1)C
• InChI: InChI=1S/C28H29NO4S/c1-4-5-15-32-25-18-22(26-12-10-20(2)34-26)17-23-19-29(14-16-33-28(23)25)27(30)13-11-21-8-6-7-9-24(21)31-3/h1,6-10,12,17-18H,5,11,13-16,19H2,2-3H3
• InChIKey: SIJUWGRCCBRJIQ-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]-3-(2-methoxyphenyl)propan-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]-3-(2-methoxyphenyl)propan-1-one
• 别名: 9-(3-butyn-1-yloxy)-4-[3-(2-methoxyphenyl)propanoyl]-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): 5.362885
• LogD (pH = 7.4): 5.362885
• Log P: 5.362885
• 摩尔折射率: 135.033 cm^3
• 极化性: 52.947426 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• LOG S: -7.44
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8
• Log P: 5.51