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

• ChemBase编号: 728287
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H23N3O3/c1-13-11-14(2)22(19(24)21-13)9-8-20-18(23)16-7-10-25-17-6-4-3-5-15(17)12-16/h3-6,11,16H,7-10,12H2,1-2H3,(H,20,23)
• InChIKey: FKNRKDRRJPPSLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.500037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2479705
• LogD (pH = 7.4): 1.2479708
• Log P: 1.2479708
• 摩尔折射率: 96.2937 cm^3
• 极化性: 36.397507 Å^3
• 极化表面积: 71.0 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: 1.0
• LOG S: -2.54
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4