5-[(4-methylpiperazin-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)furan-2-carboxamide

• ChemBase编号: 365421
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(oc(cc1)CN1CCN(CC1)C)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C20H27N3O2S/c1-22-8-10-23(11-9-22)13-16-6-7-18(25-16)20(24)21-12-15-14-26-19-5-3-2-4-17(15)19/h6-7,14H,2-5,8-13H2,1H3,(H,21,24)
• InChIKey: JXUCROIXJIEPAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-methylpiperazin-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-[(4-methylpiperazin-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)furan-2-carboxamide
• 别名: 5-[(4-methylpiperazin-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.822604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71107954
• LogD (pH = 7.4): 2.420413
• Log P: 2.905935
• 摩尔折射率: 106.033 cm^3
• 极化性: 39.96759 Å^3
• 极化表面积: 48.72 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: 2.27
• LOG S: -3.86
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5