N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-[methyl(pyridin-2-ylmethyl)amino]acetamide

• ChemBase编号: 820770
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: O1c2c(CC(C1)CNC(=O)CN(Cc1ncccc1)C)cccc2
• Canonical SMILES: O=C(CN(Cc1ccccn1)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O2/c1-22(12-17-7-4-5-9-20-17)13-19(23)21-11-15-10-16-6-2-3-8-18(16)24-14-15/h2-9,15H,10-14H2,1H3,(H,21,23)
• InChIKey: OXUFCCNVKHFIFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-[methyl(pyridin-2-ylmethyl)amino]acetamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-[methyl(pyridin-2-ylmethyl)amino]acetamide
• 别名: N~1~-(3,4-dihydro-2H-chromen-3-ylmethyl)-N~2~-methyl-N~2~-(pyridin-2-ylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.252843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9506994
• LogD (pH = 7.4): 1.449502
• Log P: 1.4616185
• 摩尔折射率: 93.1971 cm^3
• 极化性: 36.435146 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -1.99
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6