4-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 327997
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(C(=O)NCC2Cc3c(OCC2)cccc3)c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O2/c1-2-5-17-16(12-20-13-22-17)19(23)21-11-14-8-9-24-18-7-4-3-6-15(18)10-14/h3-4,6-7,12-14H,2,5,8-11H2,1H3,(H,21,23)
• InChIKey: KXTAUYHIAWEAJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.199609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5919816
• LogD (pH = 7.4): 2.5919974
• Log P: 2.591998
• 摩尔折射率: 93.6886 cm^3
• 极化性: 35.569805 Å^3
• 极化表面积: 64.11 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: 1
• Log P: 3.14
• LOG S: -4.25
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5