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

• ChemBase编号: 863774
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)CN1Cc2c(OC(c3cscc3)C1)cccc2
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)CN1CC(Oc2c(C1)cccc2)c1ccsc1)C
• InChI: InChI=1S/C23H28N4O2S/c1-4-27-17(3)20(16(2)25-27)11-24-23(28)14-26-12-18-7-5-6-8-21(18)29-22(13-26)19-9-10-30-15-19/h5-10,15,22H,4,11-14H2,1-3H3,(H,24,28)
• InChIKey: VTOIUSKTWWBTEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.05037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9480484
• LogD (pH = 7.4): 2.845006
• Log P: 2.884918
• 摩尔折射率: 131.2928 cm^3
• 极化性: 45.823723 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: 3.84
• LOG S: -5.51
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5