1-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-phenyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 615947
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1(c(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)ccc1c1ccccc1)C
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-14-10-17(27-23-14)11-16-12-26-13-18(16)22-21(25)20-9-8-19(24(20)2)15-6-4-3-5-7-15/h3-10,16,18H,11-13H2,1-2H3,(H,22,25)/t16-,18+/m1/s1
• InChIKey: ANJUZDMFTAJYMG-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.847694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0572762
• LogD (pH = 7.4): 2.0572817
• Log P: 2.0572817
• 摩尔折射率: 103.3673 cm^3
• 极化性: 40.076675 Å^3
• 极化表面积: 69.29 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: 2.73
• LOG S: -4.2
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 5