N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylcyclopropane-1-carboxamide

• ChemBase编号: 615052
• 分子式: C18H18ClNO2S
• 平均质量: 347.85902
• 单一同位素质量: 347.0746775
• SMILES: C1(C(=O)NCC2Oc3c(cc(c4cscc4)cc3Cl)C2)(CC1)C
• Canonical SMILES: O=C(C1(C)CC1)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C18H18ClNO2S/c1-18(3-4-18)17(21)20-9-14-7-13-6-12(11-2-5-23-10-11)8-15(19)16(13)22-14/h2,5-6,8,10,14H,3-4,7,9H2,1H3,(H,20,21)
• InChIKey: UXVQITJDHYYTKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylcyclopropane-1-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylcyclopropane-1-carboxamide
• 别名: N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.7209835
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3046155
• LogD (pH = 7.4): 4.3046155
• Log P: 4.3046155
• 摩尔折射率: 91.8416 cm^3
• 极化性: 36.96247 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.44
• LOG S: -5.92
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4