N-ethyl-6-methyl-5-[5-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 325738
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(nc(on1)Cc1cscc1)c1c2c(CN(C(=O)NCC)CC2)cnc1C
• Canonical SMILES: CCNC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)Cc1cscc1)C
• InChI: InChI=1S/C19H21N5O2S/c1-3-20-19(25)24-6-4-15-14(10-24)9-21-12(2)17(15)18-22-16(26-23-18)8-13-5-7-27-11-13/h5,7,9,11H,3-4,6,8,10H2,1-2H3,(H,20,25)
• InChIKey: YGFOSIBNAIWZHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-methyl-5-[5-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: N-ethyl-6-methyl-5-[5-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: N-ethyl-6-methyl-5-[5-(3-thienylmethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.75
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.05

JChem

• 摩尔折射率: 115.2337 cm^3
• 极化性: 39.28444 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.547925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4359212
• LogD (pH = 7.4): 2.4590783
• Log P: 2.4593823