N,N,2-trimethyl-7-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 544638
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(n2c(nc1C)CN(C(=O)C1Cc3c(OCC1)cccc3)CC2)C(=O)N(C)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCn2c(C1)nc(c2C(=O)N(C)C)C
• InChI: InChI=1S/C21H26N4O3/c1-14-19(21(27)23(2)3)25-10-9-24(13-18(25)22-14)20(26)16-8-11-28-17-7-5-4-6-15(17)12-16/h4-7,16H,8-13H2,1-3H3
• InChIKey: RIEPASGNLGRCNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,2-trimethyl-7-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: N,N,2-trimethyl-7-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: N,N,2-trimethyl-7-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6695756
• LogD (pH = 7.4): 0.6881958
• Log P: 0.68843883
• 摩尔折射率: 106.0512 cm^3
• 极化性: 40.201942 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.67
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2