4-(cyclohexylmethyl)-9-methoxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 374722
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c12c(c(cc(c1)c1cnccc1)OC)OCCN(C2)CC1CCCCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CC1CCCCC1)c1cccnc1
• InChI: InChI=1S/C22H28N2O2/c1-25-21-13-19(18-8-5-9-23-14-18)12-20-16-24(10-11-26-22(20)21)15-17-6-3-2-4-7-17/h5,8-9,12-14,17H,2-4,6-7,10-11,15-16H2,1H3
• InChIKey: MLXVOODGRHAQPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohexylmethyl)-9-methoxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(cyclohexylmethyl)-9-methoxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclohexylmethyl)-9-methoxy-7-(3-pyridinyl)-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): 0.91905135
• LogD (pH = 7.4): 2.667747
• Log P: 3.9716113
• 摩尔折射率: 104.2824 cm^3
• 极化性: 42.096886 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: 5.15
• LOG S: -3.73
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3