N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 338627
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C1(C(C1)(C)C)(CN(C(=O)c1noc(c1)CN1CCOCC1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCOCC1)CC1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C22H29N3O3/c1-21(2)15-22(21,17-7-5-4-6-8-17)16-24(3)20(26)19-13-18(28-23-19)14-25-9-11-27-12-10-25/h4-8,13H,9-12,14-16H2,1-3H3
• InChIKey: DXTTWLYCANTOIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3733397
• LogD (pH = 7.4): 2.5413558
• Log P: 2.5439796
• 摩尔折射率: 108.9533 cm^3
• 极化性: 41.607307 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.63
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6