N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 639365
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1(c(=O)cccc1C)CCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCn1c(C)cccc1=O
• InChI: InChI=1S/C18H23N3O4/c1-12-8-15(25-20-12)9-14-10-24-11-16(14)19-17(22)6-7-21-13(2)4-3-5-18(21)23/h3-5,8,14,16H,6-7,9-11H2,1-2H3,(H,19,22)/t14-,16+/m1/s1
• InChIKey: GOQDDIBORQBZTJ-ZBFHGGJFSA-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-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.981793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20673344
• LogD (pH = 7.4): -0.20672812
• Log P: -0.20672804
• 摩尔折射率: 95.0515 cm^3
• 极化性: 35.079666 Å^3
• 极化表面积: 84.67 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: -0.35
• LOG S: -2.73
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 6