(3S)-3-ethyl-4-(4-methyl-2-phenylpyrimidine-5-carbonyl)morpholine

• ChemBase编号: 587302
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(c1c(nc(nc1)c1ccccc1)C)N1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1cnc(nc1C)c1ccccc1
• InChI: InChI=1S/C18H21N3O2/c1-3-15-12-23-10-9-21(15)18(22)16-11-19-17(20-13(16)2)14-7-5-4-6-8-14/h4-8,11,15H,3,9-10,12H2,1-2H3/t15-/m0/s1
• InChIKey: ITTVCAJGVZYROY-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-ethyl-4-(4-methyl-2-phenylpyrimidine-5-carbonyl)morpholine
• IUPAC传统名: (3S)-3-ethyl-4-(4-methyl-2-phenylpyrimidine-5-carbonyl)morpholine
• 别名: (3S)-3-ethyl-4-[(4-methyl-2-phenylpyrimidin-5-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4587095
• LogD (pH = 7.4): 2.458748
• Log P: 2.4587486
• 摩尔折射率: 99.614 cm^3
• 极化性: 34.425545 Å^3
• 极化表面积: 55.32 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: 1.47
• LOG S: -2.73
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3