N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1,8-naphthyridine-2-carboxamide

• ChemBase编号: 731011
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: N(C(=O)c1nc2ncccc2cc1)(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(c1ccc2c(n1)nccc2)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C19H19N3O2S/c23-19(17-6-5-15-3-1-8-20-18(15)21-17)22(11-14-7-10-25-13-14)12-16-4-2-9-24-16/h1,3,5-8,10,13,16H,2,4,9,11-12H2
• InChIKey: MUQCYVYONYUBQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1,8-naphthyridine-2-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1,8-naphthyridine-2-carboxamide
• 别名: N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)-1,8-naphthyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8455772
• LogD (pH = 7.4): 2.8455794
• Log P: 2.8455794
• 摩尔折射率: 97.8681 cm^3
• 极化性: 37.47279 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.77
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5