N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 637797
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(C(=O)NCc2c(cc3c(c2)CCC3)OC)cc(oc1)CN1CCOCC1
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C21H26N2O4/c1-25-20-11-16-4-2-3-15(16)9-17(20)12-22-21(24)18-10-19(27-14-18)13-23-5-7-26-8-6-23/h9-11,14H,2-8,12-13H2,1H3,(H,22,24)
• InChIKey: UCHHZKIUYJAPAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.855422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0742188
• LogD (pH = 7.4): 2.3989868
• Log P: 2.4051926
• 摩尔折射率: 103.9982 cm^3
• 极化性: 39.326767 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.87
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6