2-(methylsulfanyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 502014
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: C(=O)(c1c(nccc1)SC)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: CSc1ncccc1C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H21N3O2S/c1-24-17-16(8-4-10-20-17)18(22)21(13-15-7-5-11-23-15)12-14-6-2-3-9-19-14/h2-4,6,8-10,15H,5,7,11-13H2,1H3
• InChIKey: DJINDOCNFGRNQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-(methylsulfanyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: 2-(methylthio)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2651563
• LogD (pH = 7.4): 2.2828712
• Log P: 2.283102
• 摩尔折射率: 96.0335 cm^3
• 极化性: 36.876957 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.18
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6