methyl 6-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}pyridine-2-carboxylate

• ChemBase编号: 707506
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: n1c(C(=O)OC)cccc1CN(Cc1cscc1)CC1OCCC1
• Canonical SMILES: COC(=O)c1cccc(n1)CN(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C18H22N2O3S/c1-22-18(21)17-6-2-4-15(19-17)11-20(10-14-7-9-24-13-14)12-16-5-3-8-23-16/h2,4,6-7,9,13,16H,3,5,8,10-12H2,1H3
• InChIKey: VPPXNJCKBDDUDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}pyridine-2-carboxylate
• 别名: methyl 6-{[(tetrahydrofuran-2-ylmethyl)(3-thienylmethyl)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): 1.7453179
• LogD (pH = 7.4): 2.8252254
• Log P: 2.8912735
• 摩尔折射率: 93.548 cm^3
• 极化性: 36.489925 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: 2.25
• LOG S: -2.64
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8