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

• ChemBase编号: 779532
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H21N3O3/c23-18(15-11-20-17(13-5-6-13)22-19(15)24)21-10-12-7-8-25-16-4-2-1-3-14(16)9-12/h1-4,11-13H,5-10H2,(H,21,23)(H,20,22,24)
• InChIKey: WASGVLCABLRARG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.948182
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4660221
• LogD (pH = 7.4): 1.4554392
• Log P: 1.4661604
• 摩尔折射率: 92.7139 cm^3
• 极化性: 35.674904 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: 1.18
• LOG S: -2.68
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 4