N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-3,5-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 445060
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(Cc1cc(OC)ccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]c2c(c1C)cc(cc2)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H26N2O3/c1-15-8-9-20-19(12-15)16(2)21(23-20)22(25)24(10-11-26-3)14-17-6-5-7-18(13-17)27-4/h5-9,12-13,23H,10-11,14H2,1-4H3
• InChIKey: NEGNJXHBIQYSLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-3,5-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-3,5-dimethyl-1H-indole-2-carboxamide
• 别名: N-(3-methoxybenzyl)-N-(2-methoxyethyl)-3,5-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.738133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8366704
• LogD (pH = 7.4): 3.8366704
• Log P: 3.8366704
• 摩尔折射率: 108.0955 cm^3
• 极化性: 42.076893 Å^3
• 极化表面积: 54.56 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.12
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 7