(4S)-3-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(propan-2-yl)-1,3-oxazolidin-2-one

• ChemBase编号: 475133
• 分子式: C17H21ClN2O4
• 平均质量: 352.81264
• 单一同位素质量: 352.11898484
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: CC([C@H]1COC(=O)N1CC(=O)N1CCOc2c(C1)cc(Cl)cc2)C
• InChI: InChI=1S/C17H21ClN2O4/c1-11(2)14-10-24-17(22)20(14)9-16(21)19-5-6-23-15-4-3-13(18)7-12(15)8-19/h3-4,7,11,14H,5-6,8-10H2,1-2H3/t14-/m1/s1
• InChIKey: CSVOYEFYSSEFSQ-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(propan-2-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-isopropyl-1,3-oxazolidin-2-one
• 别名: (4S)-3-[2-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-oxoethyl]-4-isopropyl-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.305176
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2866147
• LogD (pH = 7.4): 2.2866147
• Log P: 2.2866147
• 摩尔折射率: 88.9401 cm^3
• 极化性: 34.85229 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 3.04
• LOG S: -4.37
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3