2-butyl-4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 371339
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: c1(c(n(nc1C)CC)C)CN1Cc2c(OC(C1)CCCC)cccc2
• Canonical SMILES: CCCCC1CN(Cc2c(O1)cccc2)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C21H31N3O/c1-5-7-11-19-14-23(13-18-10-8-9-12-21(18)25-19)15-20-16(3)22-24(6-2)17(20)4/h8-10,12,19H,5-7,11,13-15H2,1-4H3
• InChIKey: ZBONGPBQLXPHKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8500417
• LogD (pH = 7.4): 3.605918
• Log P: 4.2537537
• 摩尔折射率: 115.2455 cm^3
• 极化性: 40.07192 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 4.92
• LOG S: -4.09
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3