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

• ChemBase编号: 561336
• 分子式: C25H27N3O3S
• 平均质量: 449.56518
• 单一同位素质量: 449.17731274
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCCN(C(=O)CCn2nc(cc2)C)C1
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)C(=O)CCn1ccc(n1)C)c1ccc(s1)C
• InChI: InChI=1S/C25H27N3O3S/c1-4-5-13-30-22-16-20(23-7-6-19(3)32-23)15-21-17-27(12-14-31-25(21)22)24(29)9-11-28-10-8-18(2)26-28/h1,6-8,10,15-16H,5,9,11-14,17H2,2-3H3
• InChIKey: FUFNUTIBBZDSBM-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-(3-methyl-1H-pyrazol-1-yl)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-(3-methylpyrazol-1-yl)propan-1-one
• 别名: 9-(3-butyn-1-yloxy)-4-[3-(3-methyl-1H-pyrazol-1-yl)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): 3.7113907
• LogD (pH = 7.4): 3.7124522
• Log P: 3.7124658
• 摩尔折射率: 136.9401 cm^3
• 极化性: 48.996647 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.72
• LOG S: -7.02
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8