N-[(3,4,5-trimethoxyphenyl)methyl]-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 846273
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: C1(C(=O)NCc2cc(c(c(c2)OC)OC)OC)c2c(CC1)cccc2
• Canonical SMILES: COc1cc(CNC(=O)C2CCc3c2cccc3)cc(c1OC)OC
• InChI: InChI=1S/C20H23NO4/c1-23-17-10-13(11-18(24-2)19(17)25-3)12-21-20(22)16-9-8-14-6-4-5-7-15(14)16/h4-7,10-11,16H,8-9,12H2,1-3H3,(H,21,22)
• InChIKey: WLUWNAGXCCVCIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4,5-trimethoxyphenyl)methyl]-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-[(3,4,5-trimethoxyphenyl)methyl]-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-(3,4,5-trimethoxybenzyl)indane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.069901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8718686
• LogD (pH = 7.4): 2.8718686
• Log P: 2.8718686
• 摩尔折射率: 95.9002 cm^3
• 极化性: 37.157223 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.77
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6