(3S,4S)-3-(dimethylamino)-4-hydroxy-N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 359555
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(C(=O)Nc2cc3oc(nc3cc2)c2cc(ccc2)C)C[C@@H]([C@H](C1)O)N(C)C
• Canonical SMILES: Cc1cccc(c1)c1oc2c(n1)ccc(c2)NC(=O)N1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C21H24N4O3/c1-13-5-4-6-14(9-13)20-23-16-8-7-15(10-19(16)28-20)22-21(27)25-11-17(24(2)3)18(26)12-25/h4-10,17-18,26H,11-12H2,1-3H3,(H,22,27)/t17-,18-/m0/s1
• InChIKey: ILKSUXZGIFUTIP-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-(dimethylamino)-4-hydroxy-N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3-(dimethylamino)-4-hydroxy-N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-3-(dimethylamino)-4-hydroxy-N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.754435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20613857
• LogD (pH = 7.4): 1.5669035
• Log P: 2.4861257
• 摩尔折射率: 117.8818 cm^3
• 极化性: 42.507267 Å^3
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.43
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 3