N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-methylpiperazine-1-carboxamide

• ChemBase编号: 770886
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: C(=O)(N1CCN(CC1)C)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: CN1CCN(CC1)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H23N3O2/c1-18-6-8-19(9-7-18)16(20)17-11-13-10-14-4-2-3-5-15(14)21-12-13/h2-5,13H,6-12H2,1H3,(H,17,20)
• InChIKey: HLPODZOFZRNNTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-methylpiperazine-1-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-methylpiperazine-1-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-methylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.311624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5869233
• LogD (pH = 7.4): 0.79110694
• Log P: 0.94277364
• 摩尔折射率: 82.3548 cm^3
• 极化性: 31.831772 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.04
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2