2-ethyl-7-methoxy-4-(pyridin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 620829
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)Cc1ncccc1
• Canonical SMILES: CCC1CN(Cc2ccccn2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C18H22N2O2/c1-3-16-13-20(12-15-6-4-5-9-19-15)11-14-10-17(21-2)7-8-18(14)22-16/h4-10,16H,3,11-13H2,1-2H3
• InChIKey: DNQZHOOPYZTXNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-7-methoxy-4-(pyridin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2-ethyl-7-methoxy-4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-ethyl-7-methoxy-4-(2-pyridinylmethyl)-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): 1.8615519
• LogD (pH = 7.4): 2.8966155
• Log P: 2.9551451
• 摩尔折射率: 86.4344 cm^3
• 极化性: 34.062943 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: 3.37
• LOG S: -2.22
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 2