2-(dimethylamino)-2-(3-fluorophenyl)-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 342969
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: C(=O)(C(c1cc(F)ccc1)N(C)C)N(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)C(c1cccc(c1)F)N(C)C)Cc1ccncc1
• InChI: InChI=1S/C19H24FN3O2/c1-22(2)18(16-5-4-6-17(20)13-16)19(24)23(11-12-25-3)14-15-7-9-21-10-8-15/h4-10,13,18H,11-12,14H2,1-3H3
• InChIKey: AKOIUYFOITZSLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-(2-methoxyethyl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27362433
• LogD (pH = 7.4): 1.7132481
• Log P: 1.8475188
• 摩尔折射率: 95.7618 cm^3
• 极化性: 36.832752 Å^3
• 极化表面积: 45.67 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: 2.17
• LOG S: -2.27
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8