N-(adamantan-2-ylmethyl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 775902
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NCC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C20H29N3O3/c24-20(19-10-17(26-22-19)12-23-1-3-25-4-2-23)21-11-18-15-6-13-5-14(8-15)9-16(18)7-13/h10,13-16,18H,1-9,11-12H2,(H,21,24)
• InChIKey: SFCJORGKSVSYJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-2-ylmethyl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(adamantan-2-ylmethyl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(2-adamantylmethyl)-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.213402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6048557
• LogD (pH = 7.4): 1.7731284
• Log P: 1.7757632
• 摩尔折射率: 98.9328 cm^3
• 极化性: 37.9472 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: 1.11
• LOG S: -2.77
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5