N,1,3-trimethyl-2,6-dioxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 828101
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1cc(=O)n(c(=O)n1C)C)Cc1noc2c1CCCC2
• InChI: InChI=1S/C16H20N4O4/c1-18(9-11-10-6-4-5-7-13(10)24-17-11)15(22)12-8-14(21)20(3)16(23)19(12)2/h8H,4-7,9H2,1-3H3
• InChIKey: USMNHRYRKCVOOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-2,6-dioxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N,1,3-trimethyl-2,6-dioxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrimidine-4-carboxamide
• 别名: N,1,3-trimethyl-2,6-dioxo-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24693428
• LogD (pH = 7.4): 0.24693541
• Log P: 0.24693543
• 摩尔折射率: 87.7297 cm^3
• 极化性: 32.146893 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.2
• 极化表面积: 90.34 Å^2
• 可自由旋转的化学键: 3