N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-methylpiperazine-1-carboxamide

• ChemBase编号: 860281
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(N1CCN(CC1)C)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C17H25N3O3/c1-19-6-8-20(9-7-19)17(21)18-11-13-10-14-4-3-5-15(22-2)16(14)23-12-13/h3-5,13H,6-12H2,1-2H3,(H,18,21)
• InChIKey: QKVNPLRYKKRWLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-methylpiperazine-1-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-methylpiperazine-1-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-methylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.121738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7445945
• LogD (pH = 7.4): 0.63343567
• Log P: 0.78510237
• 摩尔折射率: 88.818 cm^3
• 极化性: 34.35959 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.11
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3