methyl N-[1-({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}carbamoyl)ethyl]carbamate

• ChemBase编号: 549442
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)C(NC(=O)OC)C)cccn1
• Canonical SMILES: COC(=O)NC(C(=O)NCc1cccnc1Oc1c(C)cccc1C)C
• InChI: InChI=1S/C19H23N3O4/c1-12-7-5-8-13(2)16(12)26-18-15(9-6-10-20-18)11-21-17(23)14(3)22-19(24)25-4/h5-10,14H,11H2,1-4H3,(H,21,23)(H,22,24)
• InChIKey: YYBBYMARCVFKDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-[1-({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}carbamoyl)ethyl]carbamate
• IUPAC传统名: methyl N-[1-({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}carbamoyl)ethyl]carbamate
• 别名: methyl [2-({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}amino)-1-methyl-2-oxoethyl]carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.775872
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9044833
• LogD (pH = 7.4): 2.9045455
• Log P: 2.9045482
• 摩尔折射率: 97.376 cm^3
• 极化性: 37.466053 Å^3
• 极化表面积: 89.55 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: 2
• Log P: 2.09
• LOG S: -3.59
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 7