2-methyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}oxolane-2-carboxamide

• ChemBase编号: 777485
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(N2CCN(CCC2)C)c(CNC(=O)C2(OCCC2)C)cccn1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNC(=O)C1(C)CCCO1
• InChI: InChI=1S/C18H28N4O2/c1-18(7-4-13-24-18)17(23)20-14-15-6-3-8-19-16(15)22-10-5-9-21(2)11-12-22/h3,6,8H,4-5,7,9-14H2,1-2H3,(H,20,23)
• InChIKey: NQTGIPXMVCKXHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}oxolane-2-carboxamide
• IUPAC传统名: 2-methyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}oxolane-2-carboxamide
• 别名: 2-methyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.955899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7316849
• LogD (pH = 7.4): 0.120494574
• Log P: 1.1861672
• 摩尔折射率: 95.9289 cm^3
• 极化性: 36.477783 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.93
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4