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

• ChemBase编号: 646232
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: c1(c(onc1C)C)CCC(=O)N1Cc2cc(C(C3CCCCC3)OC)ccc2OCC1
• Canonical SMILES: COC(c1ccc2c(c1)CN(CCO2)C(=O)CCc1c(C)noc1C)C1CCCCC1
• InChI: InChI=1S/C25H34N2O4/c1-17-22(18(2)31-26-17)10-12-24(28)27-13-14-30-23-11-9-20(15-21(23)16-27)25(29-3)19-7-5-4-6-8-19/h9,11,15,19,25H,4-8,10,12-14,16H2,1-3H3
• InChIKey: DTPYYLFOXBZSJN-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-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• IUPAC传统名: 1-{7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• 别名: 7-[cyclohexyl(methoxy)methyl]-4-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 极化性: 46.326004 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8364992
• LogD (pH = 7.4): 3.8365524
• Log P: 3.836553
• 摩尔折射率: 120.8545 cm^3

Provided by Chembridge

• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.92