2-(3-chloro-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 838610
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: C(=O)(N(Cc1ccncc1)CC1OCCC1)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: O=C(N(Cc1ccncc1)CC1CCCO1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H21ClN2O3/c20-17-10-15(3-4-18(17)23)11-19(24)22(13-16-2-1-9-25-16)12-14-5-7-21-8-6-14/h3-8,10,16,23H,1-2,9,11-13H2
• InChIKey: RAXPDYDWEVZMAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(3-chloro-4-hydroxyphenyl)-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 7.9337845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3660817
• LogD (pH = 7.4): 2.3649576
• Log P: 2.4772727
• 摩尔折射率: 96.4773 cm^3
• 极化性: 37.428932 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -0.94
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6