2-[(3-methoxyphenyl)amino]-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)butanamide

• ChemBase编号: 419185
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(N(Cc1cnccc1)CC=C)C(Nc1cc(OC)ccc1)CC
• Canonical SMILES: C=CCN(C(=O)C(Nc1cccc(c1)OC)CC)Cc1cccnc1
• InChI: InChI=1S/C20H25N3O2/c1-4-12-23(15-16-8-7-11-21-14-16)20(24)19(5-2)22-17-9-6-10-18(13-17)25-3/h4,6-11,13-14,19,22H,1,5,12,15H2,2-3H3
• InChIKey: CIJXWCQGAHQFNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)amino]-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)butanamide
• IUPAC传统名: 2-[(3-methoxyphenyl)amino]-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)butanamide
• 别名: N-allyl-2-[(3-methoxyphenyl)amino]-N-(pyridin-3-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.662324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6636539
• LogD (pH = 7.4): 2.7350712
• Log P: 2.7360826
• 摩尔折射率: 101.0515 cm^3
• 极化性: 38.38074 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -2.84
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9