N-[1-(4-chlorophenyl)cyclopropyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 461834
• 分子式: C16H19ClN2O2S
• 平均质量: 338.85226
• 单一同位素质量: 338.08557654
• SMILES: C1(NC(=O)C2NC(=O)C(SC2)(C)C)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NC1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H19ClN2O2S/c1-15(2)14(21)18-12(9-22-15)13(20)19-16(7-8-16)10-3-5-11(17)6-4-10/h3-6,12H,7-9H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: LDCQOULZOCHLCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-chlorophenyl)cyclopropyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-[1-(4-chlorophenyl)cyclopropyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-[1-(4-chlorophenyl)cyclopropyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.430004
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2018018
• LogD (pH = 7.4): 2.2014472
• Log P: 2.2018063
• 摩尔折射率: 88.3512 cm^3
• 极化性: 34.657352 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.14
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 3