2-[methyl(pyridin-4-ylmethyl)amino]-N-[(4-phenyloxan-4-yl)methyl]acetamide

• ChemBase编号: 509580
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C1(CNC(=O)CN(Cc2ccncc2)C)(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(CN(Cc1ccncc1)C)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-24(15-18-7-11-22-12-8-18)16-20(25)23-17-21(9-13-26-14-10-21)19-5-3-2-4-6-19/h2-8,11-12H,9-10,13-17H2,1H3,(H,23,25)
• InChIKey: MGJVUILYLALBFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-4-ylmethyl)amino]-N-[(4-phenyloxan-4-yl)methyl]acetamide
• IUPAC传统名: 2-[methyl(pyridin-4-ylmethyl)amino]-N-[(4-phenyloxan-4-yl)methyl]acetamide
• 别名: N~2~-methyl-N~1~-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-N~2~-(pyridin-4-ylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.4423065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20102456
• LogD (pH = 7.4): 1.4268526
• Log P: 1.5252786
• 摩尔折射率: 103.0339 cm^3
• 极化性: 40.136593 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.05
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7