3-(dimethyl-1,2-oxazol-4-yl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}propanamide

• ChemBase编号: 351077
• 分子式: C24H42N4O3
• 平均质量: 434.61528
• 单一同位素质量: 434.32569122
• SMILES: c1(c(onc1C)C)CCC(=O)N(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CCc1c(C)noc1C)CC1CCCN1CC
• InChI: InChI=1S/C24H42N4O3/c1-5-27-12-6-7-22(27)18-28(17-21-10-13-26(14-11-21)15-16-30-4)24(29)9-8-23-19(2)25-31-20(23)3/h21-22H,5-18H2,1-4H3
• InChIKey: HQNHUZFRDMNLCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.506838
• LogD (pH = 7.4): -1.1595374
• Log P: 1.6728976
• 摩尔折射率: 126.0569 cm^3
• 极化性: 48.323895 Å^3
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.96
• LOG S: -1.55
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 9