N-(1-methyl-1H-pyrazol-3-yl)-2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]acetamide

• ChemBase编号: 755769
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(ccn1C)NC(=O)CN1CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: O=C(Nc1ccn(n1)C)CN1CCOC(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c1-24-10-9-20(23-24)22-21(26)15-25-11-12-27-18(14-25)13-17-7-4-6-16-5-2-3-8-19(16)17/h2-10,18H,11-15H2,1H3,(H,22,23,26)
• InChIKey: WTMCRAJLRGWZPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-3-yl)-2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]acetamide
• IUPAC传统名: N-(1-methylpyrazol-3-yl)-2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]acetamide
• 别名: N-(1-methyl-1H-pyrazol-3-yl)-2-[2-(1-naphthylmethyl)-4-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.393278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6888766
• LogD (pH = 7.4): 2.9636881
• Log P: 2.9686499
• 摩尔折射率: 118.1294 cm^3
• 极化性: 41.502834 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 3.23
• LOG S: -4.62
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5