N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 731999
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CCc2c(ncs2)C)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCc1scnc1C
• InChI: InChI=1S/C16H21N3O3S/c1-10-5-13(22-19-10)6-12-7-21-8-14(12)18-16(20)4-3-15-11(2)17-9-23-15/h5,9,12,14H,3-4,6-8H2,1-2H3,(H,18,20)/t12-,14+/m1/s1
• InChIKey: AIBZGFNXGAMTGY-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.657948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61349165
• LogD (pH = 7.4): 0.6138261
• Log P: 0.6138304
• 摩尔折射率: 87.211 cm^3
• 极化性: 33.19022 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.92
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6