3-ethoxy-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-4-(prop-2-en-1-yloxy)benzamide

• ChemBase编号: 831091
• 分子式: C20H29NO4
• 平均质量: 347.44856
• 单一同位素质量: 347.20965841
• SMILES: C(=O)(N(CC1(CO)CCCC1)C)c1cc(c(cc1)OCC=C)OCC
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)N(CC1(CO)CCCC1)C
• InChI: InChI=1S/C20H29NO4/c1-4-12-25-17-9-8-16(13-18(17)24-5-2)19(23)21(3)14-20(15-22)10-6-7-11-20/h4,8-9,13,22H,1,5-7,10-12,14-15H2,2-3H3
• InChIKey: NEOBFAQBBMTBDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-4-(prop-2-en-1-yloxy)benzamide
• IUPAC传统名: 3-ethoxy-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-4-(prop-2-en-1-yloxy)benzamide
• 别名: 4-(allyloxy)-3-ethoxy-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.07052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8108976
• LogD (pH = 7.4): 2.8108978
• Log P: 2.8108978
• 摩尔折射率: 99.0843 cm^3
• 极化性: 38.103924 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.57
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 9