5-chloro-N-(1,4-dioxan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 508816
• 分子式: C10H12ClNO3S
• 平均质量: 261.72518
• 单一同位素质量: 261.02264193
• SMILES: c1(sc(cc1)Cl)C(=O)NCC1OCCOC1
• Canonical SMILES: Clc1ccc(s1)C(=O)NCC1COCCO1
• InChI: InChI=1S/C10H12ClNO3S/c11-9-2-1-8(16-9)10(13)12-5-7-6-14-3-4-15-7/h1-2,7H,3-6H2,(H,12,13)
• InChIKey: PJAJTIJNJGFUPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(1,4-dioxan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-(1,4-dioxan-2-ylmethyl)thiophene-2-carboxamide
• 别名: 5-chloro-N-(1,4-dioxan-2-ylmethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5247753
• LogD (pH = 7.4): 1.524775
• Log P: 1.5247753
• 摩尔折射率: 60.6759 cm^3
• 极化性: 23.792912 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.22
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 3