N-(2-methyl-1-benzofuran-5-yl)-4-(thian-4-yl)piperazine-1-carboxamide

• ChemBase编号: 738474
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: C(=O)(N1CCN(CC1)C1CCSCC1)Nc1cc2cc(oc2cc1)C
• Canonical SMILES: O=C(N1CCN(CC1)C1CCSCC1)Nc1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C19H25N3O2S/c1-14-12-15-13-16(2-3-18(15)24-14)20-19(23)22-8-6-21(7-9-22)17-4-10-25-11-5-17/h2-3,12-13,17H,4-11H2,1H3,(H,20,23)
• InChIKey: CVVAWANDTKRWLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-benzofuran-5-yl)-4-(thian-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(2-methyl-1-benzofuran-5-yl)-4-(thian-4-yl)piperazine-1-carboxamide
• 别名: N-(2-methyl-1-benzofuran-5-yl)-4-(tetrahydro-2H-thiopyran-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.144183
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.058728326
• LogD (pH = 7.4): 1.8000044
• Log P: 2.3832273
• 摩尔折射率: 103.8851 cm^3
• 极化性: 40.345783 Å^3
• 极化表面积: 48.72 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: 2.8
• LOG S: -4.21
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 2