N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide

• ChemBase编号: 680482
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(oc(cc1)CN1CCN(CC1)C)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C21H27N3O3/c1-23-10-12-24(13-11-23)15-18-8-9-20(27-18)21(25)22-14-17-7-6-16-4-2-3-5-19(16)26-17/h2-5,8-9,17H,6-7,10-15H2,1H3,(H,22,25)/t17-/m1/s1
• InChIKey: LOJQTJKRRYMEDO-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-5-[(4-methylpiperazin-1-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.880666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19035977
• LogD (pH = 7.4): 1.519004
• Log P: 2.0046
• 摩尔折射率: 105.0273 cm^3
• 极化性: 40.235916 Å^3
• 极化表面积: 57.95 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: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.95
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5