3-(dimethyl-1,2-oxazol-4-yl)-N-[(1R,3S)-3-(thiomorpholine-4-carbonyl)cyclopentyl]propanamide

• ChemBase编号: 343270
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: c1(c(onc1C)C)CCC(=O)N[C@H]1C[C@@H](C(=O)N2CCSCC2)CC1
• Canonical SMILES: O=C(N[C@@H]1CC[C@@H](C1)C(=O)N1CCSCC1)CCc1c(C)noc1C
• InChI: InChI=1S/C18H27N3O3S/c1-12-16(13(2)24-20-12)5-6-17(22)19-15-4-3-14(11-15)18(23)21-7-9-25-10-8-21/h14-15H,3-11H2,1-2H3,(H,19,22)/t14-,15+/m0/s1
• InChIKey: HQQQPHBSBPMGQK-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[(1R,3S)-3-(thiomorpholine-4-carbonyl)cyclopentyl]propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[(1R,3S)-3-(thiomorpholine-4-carbonyl)cyclopentyl]propanamide
• 别名: 3-(3,5-dimethyl-4-isoxazolyl)-N-[(1R*,3S*)-3-(4-thiomorpholinylcarbonyl)cyclopentyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.236409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.74673337
• LogD (pH = 7.4): 0.7467871
• Log P: 0.7467878
• 摩尔折射率: 99.4975 cm^3
• 极化性: 37.840313 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.2
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5