N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 841833
• 分子式: C21H36N4O3
• 平均质量: 392.53554
• 单一同位素质量: 392.27874103
• SMILES: c1(C(=O)N(CC2N(CCC2)CC)CC2CCN(CC2)CCOC)c(nco1)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ocnc1C)CC1CCCN1CC
• InChI: InChI=1S/C21H36N4O3/c1-4-24-9-5-6-19(24)15-25(21(26)20-17(2)22-16-28-20)14-18-7-10-23(11-8-18)12-13-27-3/h16,18-19H,4-15H2,1-3H3
• InChIKey: ZWQJTGNZZOCIOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.2365007
• LogD (pH = 7.4): -1.7982005
• Log P: 0.5459493
• 摩尔折射率: 111.3997 cm^3
• 极化性: 42.67946 Å^3
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.34
• LOG S: -0.22
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 7