3-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

• ChemBase编号: 518518
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: N1(c2cc(NC(=O)NCCCSCc3occc3)ccc2OCC1=O)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)N(C)C(=O)CO2)NCCCSCc1ccco1
• InChI: InChI=1S/C18H21N3O4S/c1-21-15-10-13(5-6-16(15)25-11-17(21)22)20-18(23)19-7-3-9-26-12-14-4-2-8-24-14/h2,4-6,8,10H,3,7,9,11-12H2,1H3,(H2,19,20,23)
• InChIKey: DIMIXAXVPJOQNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea
• IUPAC传统名: 3-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1-(4-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)urea
• 别名: N-{3-[(2-furylmethyl)thio]propyl}-N'-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.868832
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2797916
• LogD (pH = 7.4): 1.2797915
• Log P: 1.2797916
• 摩尔折射率: 101.4214 cm^3
• 极化性: 38.103146 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.79
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7