N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide

• ChemBase编号: 499692
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(c2ccc(C(=O)NCC3Cc4c(OC3)cc(cc4)OC)cc2)CCN(CC1)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1ccc(cc1)N1CCN(CC1)C
• InChI: InChI=1S/C23H29N3O3/c1-25-9-11-26(12-10-25)20-6-3-18(4-7-20)23(27)24-15-17-13-19-5-8-21(28-2)14-22(19)29-16-17/h3-8,14,17H,9-13,15-16H2,1-2H3,(H,24,27)
• InChIKey: IZVPMLZGVJTICV-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]-4-(4-methylpiperazin-1-yl)benzamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.69726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38929644
• LogD (pH = 7.4): 2.1120236
• Log P: 2.6335142
• 摩尔折射率: 115.447 cm^3
• 极化性: 43.72697 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.55
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5