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

• ChemBase编号: 844629
• 分子式: C27H28N4O3S
• 平均质量: 488.60122
• 单一同位素质量: 488.18821178
• SMILES: n1(ncc(c1)CN(C(=O)CN1Cc2c(OC(c3cscc3)C1)cccc2)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CN1CC(Oc2c(C1)cccc2)c1ccsc1)C
• InChI: InChI=1S/C27H28N4O3S/c1-29(14-20-13-28-31(15-20)23-7-5-8-24(12-23)33-2)27(32)18-30-16-21-6-3-4-9-25(21)34-26(17-30)22-10-11-35-19-22/h3-13,15,19,26H,14,16-18H2,1-2H3
• InChIKey: JGFXNRUMTOFHEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8095627
• LogD (pH = 7.4): 3.8601658
• Log P: 3.9211416
• 摩尔折射率: 137.6212 cm^3
• 极化性: 53.32211 Å^3
• 极化表面积: 59.83 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: 4.85
• LOG S: -5.49
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6