N-[(3,4-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)cyclopentanecarboxamide

• ChemBase编号: 553481
• 分子式: C19H29NO4
• 平均质量: 335.43786
• 单一同位素质量: 335.20965841
• SMILES: C(=O)(N(Cc1cc(c(cc1)OC)OC)C(COC)C)C1CCCC1
• Canonical SMILES: COCC(N(C(=O)C1CCCC1)Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C19H29NO4/c1-14(13-22-2)20(19(21)16-7-5-6-8-16)12-15-9-10-17(23-3)18(11-15)24-4/h9-11,14,16H,5-8,12-13H2,1-4H3
• InChIKey: PSKVOGUEQJJWIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)cyclopentanecarboxamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)cyclopentanecarboxamide
• 别名: N-(3,4-dimethoxybenzyl)-N-(2-methoxy-1-methylethyl)cyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.864727
• LogD (pH = 7.4): 2.8647275
• Log P: 2.8647275
• 摩尔折射率: 93.8618 cm^3
• 极化性: 36.793102 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.01
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8