N-[(2R)-1-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]acetamide

• ChemBase编号: 634847
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)[C@H](NC(=O)C)C)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: CC(=O)N[C@@H](C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C)C
• InChI: InChI=1S/C21H24N2O4/c1-13-6-4-5-7-18(13)16-10-17-12-23(21(26)14(2)22-15(3)24)8-9-27-20(17)19(25)11-16/h4-7,10-11,14,25H,8-9,12H2,1-3H3,(H,22,24)/t14-/m1/s1
• InChIKey: XWVXSUZVRMSRQV-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-1-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]acetamide
• IUPAC传统名: N-[(2R)-1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]acetamide
• 别名: N-{(1R)-2-[9-hydroxy-7-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-methyl-2-oxoethyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.643708
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.132872
• LogD (pH = 7.4): 2.1304498
• Log P: 2.132903
• 摩尔折射率: 102.8218 cm^3
• 极化性: 40.729298 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.64
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3