(2S,4S)-1-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-acetamido-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 865321
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)C)CC(=O)N1c2c(OCC1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC(=O)N1CCOc2c1cccc2)NC(=O)C
• InChI: InChI=1S/C19H26N4O4/c1-3-20-19(26)16-10-14(21-13(2)24)11-22(16)12-18(25)23-8-9-27-17-7-5-4-6-15(17)23/h4-7,14,16H,3,8-12H2,1-2H3,(H,20,26)(H,21,24)/t14-,16-/m0/s1
• InChIKey: QESXDPWDZQNFET-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-acetamido-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-acetamido-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-(acetylamino)-1-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.9499
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0980219
• LogD (pH = 7.4): -0.9317213
• Log P: -0.9291298
• 摩尔折射率: 99.2177 cm^3
• 极化性: 38.671265 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.25
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5