1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)urea

• ChemBase编号: 513640
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: N1(c2cc(NC(=O)NCc3c4c(sc3)CCCC4)ccc2OCC1=O)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)N(C)C(=O)CO2)NCc1csc2c1CCCC2
• InChI: InChI=1S/C19H21N3O3S/c1-22-15-8-13(6-7-16(15)25-10-18(22)23)21-19(24)20-9-12-11-26-17-5-3-2-4-14(12)17/h6-8,11H,2-5,9-10H2,1H3,(H2,20,21,24)
• InChIKey: NAVNIKKWAWHVGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)urea
• IUPAC传统名: 1-(4-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)urea
• 别名: N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N'-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.831283
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8361297
• LogD (pH = 7.4): 2.8361294
• Log P: 2.8361297
• 摩尔折射率: 101.5161 cm^3
• 极化性: 37.76967 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.77
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3