N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}-6-methylpyridine-3-carboxamide

• ChemBase编号: 758333
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)NCCC2OCCN(Cc3occc3)C2)cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)C(=O)NCCC1OCCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H23N3O3/c1-14-4-5-15(11-20-14)18(22)19-7-6-17-13-21(8-10-24-17)12-16-3-2-9-23-16/h2-5,9,11,17H,6-8,10,12-13H2,1H3,(H,19,22)
• InChIKey: SDPFKZOBBFQHCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}-6-methylpyridine-3-carboxamide
• 别名: N-{2-[4-(2-furylmethyl)morpholin-2-yl]ethyl}-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.151432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45924935
• LogD (pH = 7.4): 0.60672724
• Log P: 0.6658506
• 摩尔折射率: 91.1004 cm^3
• 极化性: 34.879276 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.46
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6