N-[(3R,5S)-1-(cyclopropylmethyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 437501
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1([C@H](C(=O)NC)C[C@@H](NC(=O)c2cc3oc(nc3cc2)C)C1)CC1CC1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1CC1CC1)NC(=O)c1ccc2c(c1)oc(n2)C
• InChI: InChI=1S/C19H24N4O3/c1-11-21-15-6-5-13(7-17(15)26-11)18(24)22-14-8-16(19(25)20-2)23(10-14)9-12-3-4-12/h5-7,12,14,16H,3-4,8-10H2,1-2H3,(H,20,25)(H,22,24)/t14-,16+/m1/s1
• InChIKey: YDBJTXKVKQDLQG-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-(cyclopropylmethyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-(cyclopropylmethyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide
• 别名: N-{(3R,5S)-1-(cyclopropylmethyl)-5-[(methylamino)carbonyl]pyrrolidin-3-yl}-2-methyl-1,3-benzoxazole-6-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.474717
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4304845
• LogD (pH = 7.4): 0.11592013
• Log P: 0.3713432
• 摩尔折射率: 96.2154 cm^3
• 极化性: 38.122955 Å^3
• 极化表面积: 87.47 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: 5
• 质子供体: 2
• Log P: -0.07
• LOG S: -3.05
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 5