N-[(3-chlorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-N-propylacetamide

• ChemBase编号: 383939
• 分子式: C19H24ClN3O
• 平均质量: 345.86636
• 单一同位素质量: 345.16079008
• SMILES: C(=O)(N(Cc1cc(Cl)ccc1)CCC)CN(Cc1cnccc1)C
• Canonical SMILES: CCCN(C(=O)CN(Cc1cccnc1)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H24ClN3O/c1-3-10-23(14-16-6-4-8-18(20)11-16)19(24)15-22(2)13-17-7-5-9-21-12-17/h4-9,11-12H,3,10,13-15H2,1-2H3
• InChIKey: YRNIPMHVLMQSPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-N-propylacetamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-N-propylacetamide
• 别名: N-(3-chlorobenzyl)-2-[methyl(pyridin-3-ylmethyl)amino]-N-propylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7661573
• LogD (pH = 7.4): 2.9382904
• Log P: 3.0232112
• 摩尔折射率: 98.834 cm^3
• 极化性: 38.345592 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.48
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8