N-cyclopentyl-N-({4-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)naphthalene-1-carboxamide

• ChemBase编号: 816841
• 分子式: C27H31NO3
• 平均质量: 417.53994
• 单一同位素质量: 417.23039386
• SMILES: C(=O)(N(Cc1ccc(OC(COC)C)cc1)C1CCCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: COCC(Oc1ccc(cc1)CN(C(=O)c1cccc2c1cccc2)C1CCCC1)C
• InChI: InChI=1S/C27H31NO3/c1-20(19-30-2)31-24-16-14-21(15-17-24)18-28(23-10-4-5-11-23)27(29)26-13-7-9-22-8-3-6-12-25(22)26/h3,6-9,12-17,20,23H,4-5,10-11,18-19H2,1-2H3
• InChIKey: HVCLSHZLINWMLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({4-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)naphthalene-1-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({4-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)naphthalene-1-carboxamide
• 别名: N-cyclopentyl-N-[4-(2-methoxy-1-methylethoxy)benzyl]-1-naphthamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.551818
• LogD (pH = 7.4): 5.5518184
• Log P: 5.5518184
• 摩尔折射率: 124.3313 cm^3
• 极化性: 49.357773 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.41
• LOG S: -5.24
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7