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

• ChemBase编号: 685017
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(c(nn(c1)CC)C)CN1Cc2c(OC(C1)CCCC)cccc2
• Canonical SMILES: CCCCC1CN(Cc2c(O1)cccc2)Cc1cn(nc1C)CC
• InChI: InChI=1S/C20H29N3O/c1-4-6-10-19-15-22(12-17-9-7-8-11-20(17)24-19)13-18-14-23(5-2)21-16(18)3/h7-9,11,14,19H,4-6,10,12-13,15H2,1-3H3
• InChIKey: YTLRVEPVVVRBDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2-butyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-butyl-4-[(1-ethyl-3-methyl-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): 1.8686066
• LogD (pH = 7.4): 3.575277
• Log P: 4.0541925
• 摩尔折射率: 110.0958 cm^3
• 极化性: 38.307533 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: 4.7
• LOG S: -3.67
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3