methyl 2-({[1-(carbamoylmethyl)-2-methyl-1H-indol-3-yl]methyl}amino)-2-(3-methylphenyl)acetate

• ChemBase编号: 600752
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1(c(c(c2c1cccc2)CNC(C(=O)OC)c1cc(ccc1)C)C)CC(=O)N
• Canonical SMILES: COC(=O)C(c1cccc(c1)C)NCc1c(C)n(c2c1cccc2)CC(=O)N
• InChI: InChI=1S/C22H25N3O3/c1-14-7-6-8-16(11-14)21(22(27)28-3)24-12-18-15(2)25(13-20(23)26)19-10-5-4-9-17(18)19/h4-11,21,24H,12-13H2,1-3H3,(H2,23,26)
• InChIKey: ZSOZLGYYZBEYTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({[1-(carbamoylmethyl)-2-methyl-1H-indol-3-yl]methyl}amino)-2-(3-methylphenyl)acetate
• IUPAC传统名: methyl 2-({[1-(carbamoylmethyl)-2-methylindol-3-yl]methyl}amino)-2-(3-methylphenyl)acetate
• 别名: methyl ({[1-(2-amino-2-oxoethyl)-2-methyl-1H-indol-3-yl]methyl}amino)(3-methylphenyl)acetate

理论计算性质

JChem

• Acid pKa: 15.862905
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4344482
• LogD (pH = 7.4): 2.791245
• Log P: 2.798363
• 摩尔折射率: 108.5985 cm^3
• 极化性: 43.20123 Å^3
• 极化表面积: 86.35 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: 4
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.22
• 极化表面积: 86.35 Å^2
• 可自由旋转的化学键: 8