N-(oxolan-2-ylmethyl)-2-[(prop-2-en-1-yl)amino]-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 778859
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(c1c(NCC=C)cccc1)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: C=CCNc1ccccc1C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C21H25N3O2/c1-2-12-23-20-11-4-3-10-19(20)21(25)24(16-18-9-7-14-26-18)15-17-8-5-6-13-22-17/h2-6,8,10-11,13,18,23H,1,7,9,12,14-16H2
• InChIKey: XKLMNYWOBHIDAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-2-[(prop-2-en-1-yl)amino]-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-2-(prop-2-en-1-ylamino)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 2-(allylamino)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 17.920332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1139233
• LogD (pH = 7.4): 3.1318936
• Log P: 3.1321278
• 摩尔折射率: 104.4745 cm^3
• 极化性: 39.289604 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 2.85
• LOG S: -2.9
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8