methyl 6-({[(5-chloro-2-methoxyphenyl)methyl](ethyl)amino}methyl)pyridine-2-carboxylate

• ChemBase编号: 832451
• 分子式: C18H21ClN2O3
• 平均质量: 348.82394
• 单一同位素质量: 348.12407022
• SMILES: c1(CN(Cc2nc(C(=O)OC)ccc2)CC)c(ccc(c1)Cl)OC
• Canonical SMILES: CCN(Cc1cc(Cl)ccc1OC)Cc1cccc(n1)C(=O)OC
• InChI: InChI=1S/C18H21ClN2O3/c1-4-21(11-13-10-14(19)8-9-17(13)23-2)12-15-6-5-7-16(20-15)18(22)24-3/h5-10H,4,11-12H2,1-3H3
• InChIKey: WJTUHCMKRBBPFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({[(5-chloro-2-methoxyphenyl)methyl](ethyl)amino}methyl)pyridine-2-carboxylate
• IUPAC传统名: methyl 6-({[(5-chloro-2-methoxyphenyl)methyl](ethyl)amino}methyl)pyridine-2-carboxylate
• 别名: methyl 6-{[(5-chloro-2-methoxybenzyl)(ethyl)amino]methyl}pyridine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.598378
• LogD (pH = 7.4): 3.4592266
• Log P: 3.4954238
• 摩尔折射率: 94.2041 cm^3
• 极化性: 36.72157 Å^3
• 极化表面积: 51.66 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: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.53
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8