3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(2-hydroxy-2-phenylethyl)-N-methylpropanamide

• ChemBase编号: 658621
• 分子式: C22H27ClN2O3
• 平均质量: 402.91438
• 单一同位素质量: 402.17102041
• SMILES: c12c(OC(CN(C1)CCC(=O)N(CC(c1ccccc1)O)C)C)ccc(c2)Cl
• Canonical SMILES: CC1CN(CCC(=O)N(CC(c2ccccc2)O)C)Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C22H27ClN2O3/c1-16-13-25(14-18-12-19(23)8-9-21(18)28-16)11-10-22(27)24(2)15-20(26)17-6-4-3-5-7-17/h3-9,12,16,20,26H,10-11,13-15H2,1-2H3
• InChIKey: GEAJAEVKGHTLRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(2-hydroxy-2-phenylethyl)-N-methylpropanamide
• IUPAC传统名: 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxy-2-phenylethyl)-N-methylpropanamide
• 别名: 3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(2-hydroxy-2-phenylethyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.093177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.037031
• LogD (pH = 7.4): 2.6855342
• Log P: 3.0556097
• 摩尔折射率: 111.2932 cm^3
• 极化性: 43.489983 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 4.39
• LOG S: -4.69
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6