3-chloro-N-[(1R,3S)-3-[(furan-3-ylmethyl)(methyl)carbamoyl]cyclopentyl]thiophene-2-carboxamide

• ChemBase编号: 691949
• 分子式: C17H19ClN2O3S
• 平均质量: 366.86236
• 单一同位素质量: 366.08049116
• SMILES: c1(C(=O)N[C@H]2C[C@@H](C(=O)N(Cc3cocc3)C)CC2)c(ccs1)Cl
• Canonical SMILES: O=C(N(Cc1cocc1)C)[C@H]1CC[C@H](C1)NC(=O)c1sccc1Cl
• InChI: InChI=1S/C17H19ClN2O3S/c1-20(9-11-4-6-23-10-11)17(22)12-2-3-13(8-12)19-16(21)15-14(18)5-7-24-15/h4-7,10,12-13H,2-3,8-9H2,1H3,(H,19,21)/t12-,13+/m0/s1
• InChIKey: CXRFKZYJOSYUCO-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[(1R,3S)-3-[(furan-3-ylmethyl)(methyl)carbamoyl]cyclopentyl]thiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-[(1R,3S)-3-[(furan-3-ylmethyl)(methyl)carbamoyl]cyclopentyl]thiophene-2-carboxamide
• 别名: 3-chloro-N-((1R*,3S*)-3-{[(3-furylmethyl)(methyl)amino]carbonyl}cyclopentyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.107447
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6470625
• LogD (pH = 7.4): 2.647062
• Log P: 2.6470628
• 摩尔折射率: 93.1225 cm^3
• 极化性: 35.5016 Å^3
• 极化表面积: 62.55 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: 1.59
• LOG S: -3.23
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5