N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 519235
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: n1c(nc(c2c1CCC2)C)CCNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C21H25N3O2/c1-14-17-6-4-7-18(17)24-20(23-14)9-11-22-21(25)16-10-12-26-19-8-3-2-5-15(19)13-16/h2-3,5,8,16H,4,6-7,9-13H2,1H3,(H,22,25)
• InChIKey: MEIPMCXBAYVLFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.318648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8918304
• LogD (pH = 7.4): 2.892165
• Log P: 2.8921692
• 摩尔折射率: 100.5275 cm^3
• 极化性: 38.58071 Å^3
• 极化表面积: 64.11 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: 2.95
• LOG S: -4.28
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4