3-(2-methoxyethyl)-1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-(thiophen-2-ylmethyl)urea

• ChemBase编号: 498202
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: N1(c2cc(NC(=O)N(Cc3sccc3)CCOC)ccc2OCC1=O)C
• Canonical SMILES: COCCN(C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2)Cc1cccs1
• InChI: InChI=1S/C18H21N3O4S/c1-20-15-10-13(5-6-16(15)25-12-17(20)22)19-18(23)21(7-8-24-2)11-14-4-3-9-26-14/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,19,23)
• InChIKey: JFCIZJHFZUNWJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-(thiophen-2-ylmethyl)urea
• IUPAC传统名: 3-(2-methoxyethyl)-1-(4-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)-3-(thiophen-2-ylmethyl)urea
• 别名: N-(2-methoxyethyl)-N'-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-(2-thienylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.63938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.560576
• LogD (pH = 7.4): 1.5605757
• Log P: 1.560576
• 摩尔折射率: 99.8201 cm^3
• 极化性: 37.541183 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.42
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6