2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 315401
• 分子式: C24H30N4O2S
• 平均质量: 438.5856
• 单一同位素质量: 438.20894722
• SMILES: c1(c(nn(c1C)C)C)C(NC(=O)CN1Cc2c(OC(c3cscc3)C1)ccc(c2)C)C
• Canonical SMILES: O=C(NC(c1c(C)nn(c1C)C)C)CN1CC(Oc2c(C1)cc(C)cc2)c1ccsc1
• InChI: InChI=1S/C24H30N4O2S/c1-15-6-7-21-20(10-15)11-28(12-22(30-21)19-8-9-31-14-19)13-23(29)25-16(2)24-17(3)26-27(5)18(24)4/h6-10,14,16,22H,11-13H2,1-5H3,(H,25,29)
• InChIKey: IVACZMZUGLULSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[1-(trimethylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-[7-methyl-2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.915416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3526716
• LogD (pH = 7.4): 3.3981473
• Log P: 3.4581063
• 摩尔折射率: 136.0042 cm^3
• 极化性: 47.58628 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.12
• LOG S: -6.1
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5