N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

• ChemBase编号: 462893
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: c1(nc2c(s1)CCCC2)C(=O)N(Cc1occc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1nc2c(s1)CCCC2)Cc1ccco1)CO
• InChI: InChI=1S/C17H22N2O3S/c1-2-12(11-20)19(10-13-6-5-9-22-13)17(21)16-18-14-7-3-4-8-15(14)23-16/h5-6,9,12,20H,2-4,7-8,10-11H2,1H3
• InChIKey: JOVBHXRWGJEDOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• 别名: N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7998998
• LogD (pH = 7.4): 2.7999005
• Log P: 2.7999008
• 摩尔折射率: 88.8505 cm^3
• 极化性: 33.774185 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.9
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6