N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 451527
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N[C@@H]2[C@H](NC3CCCCCC3)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)N[C@H]1CC[C@H]1NC1CCCCCC1
• InChI: InChI=1S/C22H29N3O2/c1-15-20(21(25-27-15)16-9-5-4-6-10-16)22(26)24-19-14-13-18(19)23-17-11-7-2-3-8-12-17/h4-6,9-10,17-19,23H,2-3,7-8,11-14H2,1H3,(H,24,26)/t18-,19+/m1/s1
• InChIKey: FJTFSIYPUGYOCY-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-[(1S*,2R*)-2-(cycloheptylamino)cyclobutyl]-5-methyl-3-phenyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.947296
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8296458
• LogD (pH = 7.4): 1.5191132
• Log P: 4.049512
• 摩尔折射率: 106.61 cm^3
• 极化性: 42.201283 Å^3
• 极化表面积: 67.16 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: 2
• Log P: 2.97
• LOG S: -4.42
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 5