(4S)-3-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-4-(propan-2-yl)-1,3-oxazolidin-2-one

• ChemBase编号: 399273
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: CC([C@H]1COC(=O)N1CC(=O)N1CCCN(CC1)c1ccccc1C)C
• InChI: InChI=1S/C20H29N3O3/c1-15(2)18-14-26-20(25)23(18)13-19(24)22-10-6-9-21(11-12-22)17-8-5-4-7-16(17)3/h4-5,7-8,15,18H,6,9-14H2,1-3H3/t18-/m1/s1
• InChIKey: DZTOAMOJFGBLJJ-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-4-(propan-2-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-4-isopropyl-3-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: (4S)-4-isopropyl-3-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.363094
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.471998
• LogD (pH = 7.4): 2.5970616
• Log P: 2.598914
• 摩尔折射率: 101.4837 cm^3
• 极化性: 38.834324 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.32
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4