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

• ChemBase编号: 561583
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)CN1Cc2c(OC(c3cscc3)C1)cccc2)C
• Canonical SMILES: CN(C(=O)CN1CC(Oc2c(C1)cccc2)c1ccsc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C23H28N4O2S/c1-16-20(17(2)25-24-16)8-10-26(3)23(28)14-27-12-18-6-4-5-7-21(18)29-22(13-27)19-9-11-30-15-19/h4-7,9,11,15,22H,8,10,12-14H2,1-3H3,(H,24,25)
• InChIKey: AAMQMMJXNMCGDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6983454
• LogD (pH = 7.4): 2.8393333
• Log P: 2.9167712
• 摩尔折射率: 120.9799 cm^3
• 极化性: 45.90562 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.12
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6