2-butyl-4-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 467405
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)Cc1ccncc1
• Canonical SMILES: CCCCC1CN(Cc2ccncc2)Cc2c(O1)cccc2
• InChI: InChI=1S/C19H24N2O/c1-2-3-7-18-15-21(13-16-9-11-20-12-10-16)14-17-6-4-5-8-19(17)22-18/h4-6,8-12,18H,2-3,7,13-15H2,1H3
• InChIKey: AJPZDPRQZNOOLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-4-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2-butyl-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-butyl-4-(4-pyridinylmethyl)-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): 1.6488168
• LogD (pH = 7.4): 3.379633
• Log P: 3.920482
• 摩尔折射率: 89.6954 cm^3
• 极化性: 35.25631 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: 4.34
• LOG S: -2.82
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3