N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-5-methoxy-N-(oxolan-2-ylmethyl)furan-2-carboxamide

• ChemBase编号: 678246
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(C3Cc4c(C3)cccc4)CC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H34N2O4/c1-30-25-9-8-24(32-25)26(29)28(18-23-7-4-14-31-23)17-19-10-12-27(13-11-19)22-15-20-5-2-3-6-21(20)16-22/h2-3,5-6,8-9,19,22-23H,4,7,10-18H2,1H3
• InChIKey: WJWNHDLONXGARM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-5-methoxy-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-5-methoxy-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-5-methoxy-N-(tetrahydro-2-furanylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10928521
• LogD (pH = 7.4): 1.1568003
• Log P: 3.2818904
• 摩尔折射率: 123.9084 cm^3
• 极化性: 47.81014 Å^3
• 极化表面积: 55.15 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: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.4
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 6