N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-5-methoxy-N-(2-methoxyethyl)furan-2-carboxamide

• ChemBase编号: 619180
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: c1(C(=O)N(CC2CN(C3Cc4c(C3)cccc4)CCC2)CCOC)oc(cc1)OC
• Canonical SMILES: COCCN(C(=O)c1ccc(o1)OC)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H32N2O4/c1-28-13-12-26(24(27)22-9-10-23(29-2)30-22)17-18-6-5-11-25(16-18)21-14-19-7-3-4-8-20(19)15-21/h3-4,7-10,18,21H,5-6,11-17H2,1-2H3
• InChIKey: TWVZIUADEZYKHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-5-methoxy-N-(2-methoxyethyl)furan-2-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-5-methoxy-N-(2-methoxyethyl)furan-2-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-5-methoxy-N-(2-methoxyethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49583873
• LogD (pH = 7.4): 0.8730271
• Log P: 2.8578827
• 摩尔折射率: 116.5984 cm^3
• 极化性: 44.85639 Å^3
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.89
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 6