3-(3-methoxyphenyl)-N-propyl-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 449261
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(N(Cc1cnccc1)CCC)CCc1cc(OC)ccc1
• Canonical SMILES: CCCN(C(=O)CCc1cccc(c1)OC)Cc1cccnc1
• InChI: InChI=1S/C19H24N2O2/c1-3-12-21(15-17-7-5-11-20-14-17)19(22)10-9-16-6-4-8-18(13-16)23-2/h4-8,11,13-14H,3,9-10,12,15H2,1-2H3
• InChIKey: NHEJIXLOIPPWST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-propyl-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-propyl-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-(3-methoxyphenyl)-N-propyl-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8521574
• LogD (pH = 7.4): 2.9234223
• Log P: 2.924432
• 摩尔折射率: 91.7737 cm^3
• 极化性: 35.6403 Å^3
• 极化表面积: 42.43 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: 2.54
• LOG S: -2.35
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8