2-ethyl-7-methoxy-4-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 671699
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)Cc1nc(ccc1)C
• Canonical SMILES: CCC1CN(Cc2cccc(n2)C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C19H24N2O2/c1-4-17-13-21(12-16-7-5-6-14(2)20-16)11-15-10-18(22-3)8-9-19(15)23-17/h5-10,17H,4,11-13H2,1-3H3
• InChIKey: IPFUVCZLJNVMBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-7-methoxy-4-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2-ethyl-7-methoxy-4-[(6-methylpyridin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-ethyl-7-methoxy-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8881924
• LogD (pH = 7.4): 3.011975
• Log P: 3.0865152
• 摩尔折射率: 91.0259 cm^3
• 极化性: 35.829422 Å^3
• 极化表面积: 34.59 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: 3.87
• LOG S: -2.36
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 2