1-{7-[cyclohexyl(methoxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-(furan-2-yl)propan-1-one

• ChemBase编号: 551502
• 分子式: C24H31NO4
• 平均质量: 397.50724
• 单一同位素质量: 397.22530848
• SMILES: N1(C(=O)CCc2occc2)Cc2cc(C(C3CCCCC3)OC)ccc2OCC1
• Canonical SMILES: COC(c1ccc2c(c1)CN(CCO2)C(=O)CCc1ccco1)C1CCCCC1
• InChI: InChI=1S/C24H31NO4/c1-27-24(18-6-3-2-4-7-18)19-9-11-22-20(16-19)17-25(13-15-29-22)23(26)12-10-21-8-5-14-28-21/h5,8-9,11,14,16,18,24H,2-4,6-7,10,12-13,15,17H2,1H3
• InChIKey: DSIYKNZKMHGIID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[cyclohexyl(methoxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-(furan-2-yl)propan-1-one
• IUPAC传统名: 1-{7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-3-(furan-2-yl)propan-1-one
• 别名: 7-[cyclohexyl(methoxy)methyl]-4-[3-(2-furyl)propanoyl]-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): 4.0454154
• LogD (pH = 7.4): 4.0454154
• Log P: 4.0454154
• 摩尔折射率: 112.2162 cm^3
• 极化性: 43.67663 Å^3
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.05
• LOG S: -4.47
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 5