N-(3-cyclopentaneamido-4-methylphenyl)-1,1-dioxo-1λ6-thiomorpholine-4-carboxamide

• ChemBase编号: 848941
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S1(=O)(=O)CCN(C(=O)Nc2cc(NC(=O)C3CCCC3)c(cc2)C)CC1
• Canonical SMILES: O=C(C1CCCC1)Nc1cc(ccc1C)NC(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H25N3O4S/c1-13-6-7-15(12-16(13)20-17(22)14-4-2-3-5-14)19-18(23)21-8-10-26(24,25)11-9-21/h6-7,12,14H,2-5,8-11H2,1H3,(H,19,23)(H,20,22)
• InChIKey: NZZJUSZMKIKUQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopentaneamido-4-methylphenyl)-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• IUPAC传统名: N-(3-cyclopentaneamido-4-methylphenyl)-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• 别名: N-{3-[(cyclopentylcarbonyl)amino]-4-methylphenyl}thiomorpholine-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.353602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4051849
• LogD (pH = 7.4): 1.4051844
• Log P: 1.4051849
• 摩尔折射率: 101.4983 cm^3
• 极化性: 38.651325 Å^3
• 极化表面积: 95.58 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: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.73
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 3