2-butyl-4-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 588149
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)Cc1nc(ccc1)C
• Canonical SMILES: CCCCC1CN(Cc2cccc(n2)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C20H26N2O/c1-3-4-11-19-15-22(14-18-10-7-8-16(2)21-18)13-17-9-5-6-12-20(17)23-19/h5-10,12,19H,3-4,11,13-15H2,1-2H3
• InChIKey: ZGAGXPARIIUOOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-4-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2-butyl-4-[(6-methylpyridin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-butyl-4-[(6-methyl-2-pyridinyl)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): 2.5860522
• LogD (pH = 7.4): 3.9760282
• Log P: 4.1333237
• 摩尔折射率: 93.7647 cm^3
• 极化性: 37.02448 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.84
• LOG S: -3.4
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3