N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 327592
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: C(=O)(N(CC1CCN(Cc2oc(cc2)C)CC1)C)c1cc2scnc2cc1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CN(C(=O)c1ccc2c(c1)scn2)C
• InChI: InChI=1S/C21H25N3O2S/c1-15-3-5-18(26-15)13-24-9-7-16(8-10-24)12-23(2)21(25)17-4-6-19-20(11-17)27-14-22-19/h3-6,11,14,16H,7-10,12-13H2,1-2H3
• InChIKey: TWFVNLHIOWTPJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-1,3-benzothiazole-6-carboxamide
• 别名: N-methyl-N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 0.05109065
• LogD (pH = 7.4): 1.8104186
• Log P: 2.8831522
• 摩尔折射率: 108.4228 cm^3
• 极化性: 42.208714 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 2.15
• LOG S: -3.83
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0