N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase编号: 607330
• 分子式: C24H24ClNO5S
• 平均质量: 473.96906
• 单一同位素质量: 473.10637155
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1OC)CC(=O)NCC1Oc2c(C1)cc(cc2Cl)c1ccsc1
• InChI: InChI=1S/C24H24ClNO5S/c1-28-20-6-14(7-21(29-2)24(20)30-3)8-22(27)26-12-18-10-17-9-16(15-4-5-32-13-15)11-19(25)23(17)31-18/h4-7,9,11,13,18H,8,10,12H2,1-3H3,(H,26,27)
• InChIKey: VTWITXQHIRPBDP-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}-2-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC传统名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4,5-trimethoxyphenyl)acetamide
• 别名: N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4,5-trimethoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.541524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.330131
• LogD (pH = 7.4): 4.330131
• Log P: 4.330131
• 摩尔折射率: 124.0529 cm^3
• 极化性: 49.330677 Å^3
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.59
• LOG S: -7.01
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 5