N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 611063
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)CNCC2)Cc1noc2c1CCCC2
• InChI: InChI=1S/C16H21N5O2/c1-20(9-12-11-4-2-3-5-14(11)23-19-12)16(22)13-10-21-7-6-17-8-15(21)18-13/h10,17H,2-9H2,1H3
• InChIKey: HYAGGTZFOUCVOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5004314
• LogD (pH = 7.4): 0.5482589
• Log P: 0.60912323
• 摩尔折射率: 86.0614 cm^3
• 极化性: 32.01377 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.37
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 3