N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(1,4-oxazepan-4-yl)pyridine-3-carboxamide

• ChemBase编号: 776717
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N2CCCOCC2)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCOCCC1)Cc1nccn1C
• InChI: InChI=1S/C18H25N5O2/c1-3-22(14-17-19-7-9-21(17)2)18(24)15-5-6-16(20-13-15)23-8-4-11-25-12-10-23/h5-7,9,13H,3-4,8,10-12,14H2,1-2H3
• InChIKey: VZWLNZICEDFOQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(1,4-oxazepan-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-methylimidazol-2-yl)methyl]-6-(1,4-oxazepan-4-yl)pyridine-3-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(1,4-oxazepan-4-yl)nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22581878
• LogD (pH = 7.4): 0.83836484
• Log P: 0.85718006
• 摩尔折射率: 97.9946 cm^3
• 极化性: 36.284058 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.96
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4