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

• ChemBase编号: 479261
• 分子式: C20H20ClNO3S
• 平均质量: 389.8957
• 单一同位素质量: 389.08524219
• SMILES: s1c(c2cc3c(OC(C3)CNC(=O)C3(CC3)C)c(c2)Cl)ccc1C(=O)C
• Canonical SMILES: O=C(C1(C)CC1)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C20H20ClNO3S/c1-11(23)16-3-4-17(26-16)12-7-13-8-14(25-18(13)15(21)9-12)10-22-19(24)20(2)5-6-20/h3-4,7,9,14H,5-6,8,10H2,1-2H3,(H,22,24)
• InChIKey: UCXKCWNKIPVAQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.37016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9914083
• LogD (pH = 7.4): 3.9914083
• Log P: 3.9914083
• 摩尔折射率: 101.8126 cm^3
• 极化性: 40.73349 Å^3
• 极化表面积: 55.4 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: 4.22
• LOG S: -6.17
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5