N-[2-(5-methylfuran-2-yl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 581077
• 分子式: C16H19NO3S
• 平均质量: 305.39196
• 单一同位素质量: 305.10856447
• SMILES: s1c(C(=O)NCCc2oc(cc2)C)ccc1C1OCCC1
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C16H19NO3S/c1-11-4-5-12(20-11)8-9-17-16(18)15-7-6-14(21-15)13-3-2-10-19-13/h4-7,13H,2-3,8-10H2,1H3,(H,17,18)
• InChIKey: XKHNXPSIIGBGRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[2-(5-methyl-2-furyl)ethyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.883873
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.478465
• LogD (pH = 7.4): 2.4784648
• Log P: 2.478465
• 摩尔折射率: 82.504 cm^3
• 极化性: 31.103212 Å^3
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.39
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 5