N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 825010
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)CO
• Canonical SMILES: OC[C@@H](NC(=O)c1noc(c1)CN1CCOCC1)CC1CCCCC1
• InChI: InChI=1S/C18H29N3O4/c22-13-15(10-14-4-2-1-3-5-14)19-18(23)17-11-16(25-20-17)12-21-6-8-24-9-7-21/h11,14-15,22H,1-10,12-13H2,(H,19,23)/t15-/m0/s1
• InChIKey: WDRXJSNNNGAGGH-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[(1S)-2-cyclohexyl-1-(hydroxymethyl)ethyl]-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.309879
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1205497
• LogD (pH = 7.4): 1.2887857
• Log P: 1.2914186
• 摩尔折射率: 94.9833 cm^3
• 极化性: 36.3669 Å^3
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.18
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 7