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

• ChemBase编号: 344044
• 分子式: C23H39N3O3
• 平均质量: 405.57406
• 单一同位素质量: 405.29914212
• SMILES: c1(C(=O)N(CC2N(CCC2)CC)CC2CCN(CC2)CCOC)c(cc(o1)C)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1oc(cc1C)C)CC1CCCN1CC
• InChI: InChI=1S/C23H39N3O3/c1-5-25-10-6-7-21(25)17-26(23(27)22-18(2)15-19(3)29-22)16-20-8-11-24(12-9-20)13-14-28-4/h15,20-21H,5-14,16-17H2,1-4H3
• InChIKey: HGUVHQCFQRHEHR-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}-3,5-dimethylfuran-2-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3,5-dimethylfuran-2-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3,5-dimethyl-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5582006
• LogD (pH = 7.4): -0.12691222
• Log P: 2.325916
• 摩尔折射率: 118.8031 cm^3
• 极化性: 45.31497 Å^3
• 极化表面积: 49.16 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: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -1.6
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 7