4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 589953
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1Cc2c(OCC1)cccc2
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCOc2c(C1)cccc2)C(C)C
• InChI: InChI=1S/C18H23N3O2/c1-4-21-16(11-15(19-21)13(2)3)18(22)20-9-10-23-17-8-6-5-7-14(17)12-20/h5-8,11,13H,4,9-10,12H2,1-3H3
• InChIKey: BEXSLORLWDCNEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-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): 2.7460082
• LogD (pH = 7.4): 2.7460756
• Log P: 2.7460766
• 摩尔折射率: 101.359 cm^3
• 极化性: 34.08665 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.18
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3