5-chloro-N-{1,9-dioxaspiro[5.5]undecan-4-yl}thiophene-2-carboxamide

• ChemBase编号: 856626
• 分子式: C14H18ClNO3S
• 平均质量: 315.81562
• 单一同位素质量: 315.06959212
• SMILES: c1(sc(cc1)Cl)C(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: Clc1ccc(s1)C(=O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C14H18ClNO3S/c15-12-2-1-11(20-12)13(17)16-10-3-6-19-14(9-10)4-7-18-8-5-14/h1-2,10H,3-9H2,(H,16,17)
• InChIKey: QUPWUMUEEHFWTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{1,9-dioxaspiro[5.5]undecan-4-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-{1,9-dioxaspiro[5.5]undecan-4-yl}thiophene-2-carboxamide
• 别名: 5-chloro-N-1,9-dioxaspiro[5.5]undec-4-ylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.749809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5766251
• LogD (pH = 7.4): 1.576625
• Log P: 1.5766251
• 摩尔折射率: 77.7283 cm^3
• 极化性: 30.371244 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.79
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 2