N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide

• ChemBase编号: 344734
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)CN(Cc1ccncc1)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C20H25N3O3/c1-23(12-15-5-7-21-8-6-15)13-20(24)22-11-16-9-17-3-4-18(25-2)10-19(17)26-14-16/h3-8,10,16H,9,11-14H2,1-2H3,(H,22,24)
• InChIKey: PVXRKXMSVPBPFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• 别名: N~1~-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N~2~-methyl-N~2~-(pyridin-4-ylmethyl)glycinamide

理论计算性质

JChem

• 摩尔折射率: 100.1825 cm^3
• 极化性: 38.95063 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.092846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10179227
• LogD (pH = 7.4): 1.1240464
• Log P: 1.2224754

Provided by Chembridge

• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.03