9-(but-3-yn-1-yloxy)-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 386115
• 分子式: C24H25N3O3S
• 平均质量: 435.5386
• 单一同位素质量: 435.16166268
• SMILES: c1(n(nc(c1)C)C)C(=O)N1Cc2c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCC1
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)C(=O)c1cc(nn1C)C)c1ccc(s1)C
• InChI: InChI=1S/C24H25N3O3S/c1-5-6-10-29-21-14-18(22-8-7-17(3)31-22)13-19-15-27(9-11-30-23(19)21)24(28)20-12-16(2)25-26(20)4/h1,7-8,12-14H,6,9-11,15H2,2-4H3
• InChIKey: RSRDOSBKJYLBFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(but-3-yn-1-yloxy)-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-(but-3-yn-1-yloxy)-4-(2,5-dimethylpyrazole-3-carbonyl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-(3-butyn-1-yloxy)-4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-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): 3.5749347
• LogD (pH = 7.4): 3.5750523
• Log P: 3.5750537
• 摩尔折射率: 133.2898 cm^3
• 极化性: 46.86678 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.79
• LOG S: -7.39
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6