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

• ChemBase编号: 476642
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1c(C(=O)OC)cccc1CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: COC(=O)c1cccc(n1)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C19H23N3O3/c1-24-19(23)18-9-4-7-16(21-18)13-22(14-17-8-5-11-25-17)12-15-6-2-3-10-20-15/h2-4,6-7,9-10,17H,5,8,11-14H2,1H3
• InChIKey: LUHVEQXJHHRQJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}pyridine-2-carboxylate
• 别名: methyl 6-{[(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}pyridine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6706816
• LogD (pH = 7.4): 1.9691161
• Log P: 1.974631
• 摩尔折射率: 93.7631 cm^3
• 极化性: 36.930122 Å^3
• 极化表面积: 64.55 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: 6
• 质子供体: 0
• Log P: 1.11
• LOG S: -0.33
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 8