1-{9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 640120
• 分子式: C25H26N4O3S2
• 平均质量: 494.62894
• 单一同位素质量: 494.14463271
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCCc2c(ncs2)C)OCCN(C(=O)Cn2nccc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCCc1scnc1C)c1ccc(s1)C)Cn1cccn1
• InChI: InChI=1S/C25H26N4O3S2/c1-17-4-5-23(34-17)19-12-20-14-28(24(30)15-29-8-3-7-27-29)9-11-32-25(20)21(13-19)31-10-6-22-18(2)26-16-33-22/h3-5,7-8,12-13,16H,6,9-11,14-15H2,1-2H3
• InChIKey: UGVJKJOSESRTBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-(pyrazol-1-yl)ethanone
• 别名: 9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methyl-2-thienyl)-4-(1H-pyrazol-1-ylacetyl)-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): 3.7617075
• LogD (pH = 7.4): 3.763058
• Log P: 3.7630754
• 摩尔折射率: 144.376 cm^3
• 极化性: 51.868565 Å^3
• 极化表面积: 69.48 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: 6
• 质子供体: 0
• Log P: 4.64
• LOG S: -6.48
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7