N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 774541
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: C1(C(=O)NCc2c(cc3c(c2)CCC3)OC)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1cc2CCCc2cc1OC
• InChI: InChI=1S/C18H25NO3/c1-21-12-18(7-4-8-18)17(20)19-11-15-9-13-5-3-6-14(13)10-16(15)22-2/h9-10H,3-8,11-12H2,1-2H3,(H,19,20)
• InChIKey: SZWXFRAGWUODFY-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]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.460736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9106097
• LogD (pH = 7.4): 2.9106097
• Log P: 2.9106097
• 摩尔折射率: 86.3467 cm^3
• 极化性: 33.386024 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.43
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6