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

• ChemBase编号: 577423
• 分子式: C19H26ClN3O
• 平均质量: 347.88224
• 单一同位素质量: 347.17644015
• SMILES: c1(c(n(nc1C)CC)C)CN1Cc2c(OC(C1)CC)cc(cc2)Cl
• Canonical SMILES: CCC1CN(Cc2c(O1)cc(Cl)cc2)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C19H26ClN3O/c1-5-17-11-22(10-15-7-8-16(20)9-19(15)24-17)12-18-13(3)21-23(6-2)14(18)4/h7-9,17H,5-6,10-12H2,1-4H3
• InChIKey: GRTCJZQSUZUFLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-ethyl-4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 8-chloro-2-ethyl-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 8-chloro-2-ethyl-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): 2.3594973
• LogD (pH = 7.4): 3.7911036
• Log P: 3.968661
• 摩尔折射率: 110.8483 cm^3
• 极化性: 38.23659 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.71
• LOG S: -3.95
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 2