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

• ChemBase编号: 526305
• 分子式: C23H22ClNO5S
• 平均质量: 459.94248
• 单一同位素质量: 459.09072149
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1OC)C(=O)NCC1Oc2c(C1)cc(cc2Cl)c1ccsc1
• InChI: InChI=1S/C23H22ClNO5S/c1-27-19-9-16(10-20(28-2)22(19)29-3)23(26)25-11-17-7-15-6-14(13-4-5-31-12-13)8-18(24)21(15)30-17/h4-6,8-10,12,17H,7,11H2,1-3H3,(H,25,26)
• InChIKey: YIBYMMNYXUQNHL-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}-3,4,5-trimethoxybenzamide
• IUPAC传统名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,4,5-trimethoxybenzamide
• 别名: N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,4,5-trimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.332698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3499656
• LogD (pH = 7.4): 4.3499656
• Log P: 4.3499656
• 摩尔折射率: 120.0015 cm^3
• 极化性: 47.282593 Å^3
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.79
• LOG S: -7.05
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 4