5-(methoxymethyl)-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)thiophene-2-carboxamide

• ChemBase编号: 694317
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: c1(sc(cc1)COC)C(=O)NCC1(CC1)CN1CCN(CC1)C
• Canonical SMILES: COCc1ccc(s1)C(=O)NCC1(CC1)CN1CCN(CC1)C
• InChI: InChI=1S/C17H27N3O2S/c1-19-7-9-20(10-8-19)13-17(5-6-17)12-18-16(21)15-4-3-14(23-15)11-22-2/h3-4H,5-13H2,1-2H3,(H,18,21)
• InChIKey: YLUSFGIEEVFCAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)thiophene-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)thiophene-2-carboxamide
• 别名: 5-(methoxymethyl)-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.898538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3320993
• LogD (pH = 7.4): 0.4393204
• Log P: 1.4023328
• 摩尔折射率: 94.1659 cm^3
• 极化性: 36.224915 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.21
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7