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

• ChemBase编号: 698229
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: n1(c(=O)oc2c1cc(cc2)C)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(=O)oc2c1cc(C)cc2
• InChI: InChI=1S/C20H23N3O5/c1-12-3-4-18-17(7-12)23(20(25)27-18)6-5-19(24)21-16-11-26-10-14(16)9-15-8-13(2)22-28-15/h3-4,7-8,14,16H,5-6,9-11H2,1-2H3,(H,21,24)/t14-,16+/m1/s1
• InChIKey: DWQZFIVJIAYCQQ-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-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-3-(5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.69275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.05977
• LogD (pH = 7.4): 1.0597752
• Log P: 1.0597754
• 摩尔折射率: 100.7117 cm^3
• 极化性: 38.397495 Å^3
• 极化表面积: 93.9 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: 6
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.78
• 极化表面积: 99.5 Å^2
• 可自由旋转的化学键: 6