methyl N-[1-({[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}carbamoyl)ethyl]carbamate

• ChemBase编号: 689873
• 分子式: C17H17F2N3O4
• 平均质量: 365.3313864
• 单一同位素质量: 365.11871248
• SMILES: c1(c(CNC(=O)C(NC(=O)OC)C)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: COC(=O)NC(C(=O)NCc1cccnc1Oc1ccc(cc1F)F)C
• InChI: InChI=1S/C17H17F2N3O4/c1-10(22-17(24)25-2)15(23)21-9-11-4-3-7-20-16(11)26-14-6-5-12(18)8-13(14)19/h3-8,10H,9H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: JDUHHKLPAVKGJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-[1-({[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}carbamoyl)ethyl]carbamate
• IUPAC传统名: methyl N-[1-({[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}carbamoyl)ethyl]carbamate
• 别名: methyl [2-({[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}amino)-1-methyl-2-oxoethyl]carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.267749
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.163054
• LogD (pH = 7.4): 2.1631033
• Log P: 2.163109
• 摩尔折射率: 87.7264 cm^3
• 极化性: 33.44526 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: 1.51
• LOG S: -3.15
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 7