N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase编号: 404060
• 分子式: C25H24N4O2S
• 平均质量: 444.54866
• 单一同位素质量: 444.16199703
• SMILES: N1(Cc2c(OC(c3cscc3)C1)cccc2)CC(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cccc2)c1ccsc1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C25H24N4O2S/c30-25(26-14-19-5-3-7-22(13-19)29-11-4-10-27-29)17-28-15-20-6-1-2-8-23(20)31-24(16-28)21-9-12-32-18-21/h1-13,18,24H,14-17H2,(H,26,30)
• InChIKey: MXGHNBAIPGBWKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC传统名: N-{[3-(pyrazol-1-yl)phenyl]methyl}-2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• 别名: N-[3-(1H-pyrazol-1-yl)benzyl]-2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.028176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8154826
• LogD (pH = 7.4): 3.8037088
• Log P: 3.8551369
• 摩尔折射率: 126.2613 cm^3
• 极化性: 48.963356 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.35
• LOG S: -5.93
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6