N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-4-methoxycyclohexane-1-carboxamide

• ChemBase编号: 694400
• 分子式: C19H29NO4
• 平均质量: 335.43786
• 单一同位素质量: 335.20965841
• SMILES: C(=O)(N(Cc1cc(OCC)ccc1)CCO)C1CCC(CC1)OC
• Canonical SMILES: OCCN(C(=O)C1CCC(CC1)OC)Cc1cccc(c1)OCC
• InChI: InChI=1S/C19H29NO4/c1-3-24-18-6-4-5-15(13-18)14-20(11-12-21)19(22)16-7-9-17(23-2)10-8-16/h4-6,13,16-17,21H,3,7-12,14H2,1-2H3
• InChIKey: NKVHQERZISEUFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-4-methoxycyclohexane-1-carboxamide
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-4-methoxycyclohexane-1-carboxamide
• 别名: N-(3-ethoxybenzyl)-N-(2-hydroxyethyl)-4-methoxycyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.573558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0204813
• LogD (pH = 7.4): 2.0204818
• Log P: 2.0204818
• 摩尔折射率: 93.9989 cm^3
• 极化性: 36.73596 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 1.68
• LOG S: -3.08
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8