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

• ChemBase编号: 789646
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: C1(Oc2c(CN(C1)Cc1ccncc1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(Cc2ccncc2)Cc2c(O1)cccc2
• InChI: InChI=1S/C22H22N2O2/c1-25-21-9-5-3-7-19(21)22-16-24(14-17-10-12-23-13-11-17)15-18-6-2-4-8-20(18)26-22/h2-13,22H,14-16H2,1H3
• InChIKey: XKBGYLFBFMJEKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-4-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2-(2-methoxyphenyl)-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-(2-methoxyphenyl)-4-(4-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): 1.7028313
• LogD (pH = 7.4): 3.3516111
• Log P: 3.718816
• 摩尔折射率: 102.2966 cm^3
• 极化性: 39.986393 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: 3.91
• LOG S: -3.65
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3