N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 705703
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NC[C@@H]1[C@@H]2C([C@@H](C2)CC1)(C)C
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NC[C@H]1CC[C@@H]2C[C@H]1C2(C)C
• InChI: InChI=1S/C19H29N3O3/c1-19(2)14-4-3-13(16(19)9-14)11-20-18(23)17-10-15(25-21-17)12-22-5-7-24-8-6-22/h10,13-14,16H,3-9,11-12H2,1-2H3,(H,20,23)/t13-,14-,16-/m1/s1
• InChIKey: WBQSTFHJQPMAAF-IIAWOOMASA-N

名称和登记号

名称

• IUPAC标准名: N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-yl]methyl}-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.213523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6370409
• LogD (pH = 7.4): 1.8053137
• Log P: 1.8079485
• 摩尔折射率: 96.0605 cm^3
• 极化性: 36.83165 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 1.16
• LOG S: -2.72
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5