2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 852939
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C18H20ClN3O3/c1-11-18(13(3)23)12(2)22(20-11)10-17(24)21-6-7-25-16-5-4-15(19)8-14(16)9-21/h4-5,8H,6-7,9-10H2,1-3H3
• InChIKey: VRMFDDXBKUYHMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: 1-{1-[2-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrazol-4-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4068768
• LogD (pH = 7.4): 1.4073927
• Log P: 1.4073993
• 摩尔折射率: 106.7172 cm^3
• 极化性: 36.270527 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.26
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3