2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

• ChemBase编号: 825405
• 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)CC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(Cn1c(C)cc(nc1=O)C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O3/c1-13-9-14(2)22(19(24)21-13)12-18(23)20-11-15-7-8-25-17-6-4-3-5-16(17)10-15/h3-6,9,15H,7-8,10-12H2,1-2H3,(H,20,23)
• InChIKey: HPGYKWJNUXNGOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• 别名: 2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.298283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1216058
• LogD (pH = 7.4): 1.1216059
• Log P: 1.1216059
• 摩尔折射率: 96.2464 cm^3
• 极化性: 36.397568 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: 1.39
• LOG S: -2.88
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4