1-(2,2-dimethyloxan-4-yl)-1-ethyl-3-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

• ChemBase编号: 361695
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(c2cc(NC(=O)N(C3CC(OCC3)(C)C)CC)ccc2OCC1=O)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc2c(c1)N(CC)C(=O)CO2)C1CCOC(C1)(C)C
• InChI: InChI=1S/C20H29N3O4/c1-5-22(15-9-10-27-20(3,4)12-15)19(25)21-14-7-8-17-16(11-14)23(6-2)18(24)13-26-17/h7-8,11,15H,5-6,9-10,12-13H2,1-4H3,(H,21,25)
• InChIKey: HQXZDTMJUZLDLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethyloxan-4-yl)-1-ethyl-3-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea
• IUPAC传统名: 1-(2,2-dimethyloxan-4-yl)-1-ethyl-3-(4-ethyl-3-oxo-2H-1,4-benzoxazin-6-yl)urea
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-N'-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.668085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3421507
• LogD (pH = 7.4): 1.3421504
• Log P: 1.3421507
• 摩尔折射率: 104.3038 cm^3
• 极化性: 39.575012 Å^3
• 极化表面积: 71.11 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: 2.55
• LOG S: -4.12
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4