N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 766796
• 分子式: C16H20N4O5
• 平均质量: 348.3538
• 单一同位素质量: 348.14336976
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N(Cc1occc1)CCN1CCOCC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N(Cc1ccco1)CCN1CCOCC1
• InChI: InChI=1S/C16H20N4O5/c21-14-10-13(17-16(23)18-14)15(22)20(11-12-2-1-7-25-12)4-3-19-5-8-24-9-6-19/h1-2,7,10H,3-6,8-9,11H2,(H2,17,18,21,23)
• InChIKey: HYMRZSXJEDQZMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-(2-furylmethyl)-N-(2-morpholin-4-ylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.81337
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5424012
• LogD (pH = 7.4): -1.0319543
• Log P: -1.0023911
• 摩尔折射率: 88.9873 cm^3
• 极化性: 33.571735 Å^3
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.05
• 极化表面积: 111.64 Å^2
• 可自由旋转的化学键: 6