N-methyl-N-[2-methyl-3-(pyrrolidin-1-yl)propyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 567940
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: c1(C(=O)N(CC(CN2CCCC2)C)C)cc(no1)CC(C)C
• Canonical SMILES: CC(CN1CCCC1)CN(C(=O)c1onc(c1)CC(C)C)C
• InChI: InChI=1S/C17H29N3O2/c1-13(2)9-15-10-16(22-18-15)17(21)19(4)11-14(3)12-20-7-5-6-8-20/h10,13-14H,5-9,11-12H2,1-4H3
• InChIKey: HLODHXXJEDRPGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-methyl-3-(pyrrolidin-1-yl)propyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[2-methyl-3-(pyrrolidin-1-yl)propyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-methyl-N-[2-methyl-3-(1-pyrrolidinyl)propyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2867162
• LogD (pH = 7.4): 0.042337548
• Log P: 2.0830038
• 摩尔折射率: 89.4592 cm^3
• 极化性: 33.814682 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.62
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7