N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 639250
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H22N4O3/c1-12-10-16(23)22-18(21-12)20-8-7-19-17(24)14-6-9-25-15-5-3-2-4-13(15)11-14/h2-5,10,14H,6-9,11H2,1H3,(H,19,24)(H2,20,21,22,23)
• InChIKey: CYHXEMPMXANSTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.101954
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.88467085
• LogD (pH = 7.4): 0.89888805
• Log P: 0.9067727
• 摩尔折射率: 94.7648 cm^3
• 极化性: 35.706764 Å^3
• 极化表面积: 91.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.9
• LOG S: -2.46
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 5