6-tert-butyl-2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydropyrimidine-4-carboxamide

• ChemBase编号: 597443
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1c(=O)[nH]c(cc1C(C)(C)C)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1cc(nc(=O)[nH]1)C(C)(C)C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O3/c1-20(2,3)17-11-15(22-19(25)23-17)18(24)21-12-13-8-9-26-16-7-5-4-6-14(16)10-13/h4-7,11,13H,8-10,12H2,1-3H3,(H,21,24)(H,22,23,25)
• InChIKey: YSAPHIBMWLTUSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydropyrimidine-4-carboxamide
• IUPAC传统名: 6-tert-butyl-2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3H-pyrimidine-4-carboxamide
• 别名: 6-tert-butyl-2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.566633
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6447055
• LogD (pH = 7.4): 2.6197712
• Log P: 2.6450367
• 摩尔折射率: 100.4537 cm^3
• 极化性: 38.23611 Å^3
• 极化表面积: 79.79 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: 2
• Log P: 1.36
• LOG S: -2.95
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 4