3-cyclopropyl-1-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-[(3-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 572711
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: N1(C(=O)C(Oc2c1ccc(NC(=O)N(Cc1c(ccs1)C)C1CC1)c2)C)C
• Canonical SMILES: O=C(N(C1CC1)Cc1sccc1C)Nc1ccc2c(c1)OC(C(=O)N2C)C
• InChI: InChI=1S/C20H23N3O3S/c1-12-8-9-27-18(12)11-23(15-5-6-15)20(25)21-14-4-7-16-17(10-14)26-13(2)19(24)22(16)3/h4,7-10,13,15H,5-6,11H2,1-3H3,(H,21,25)
• InChIKey: HAQVPPSMAOBDAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-[(3-methylthiophen-2-yl)methyl]urea
• IUPAC传统名: 3-cyclopropyl-1-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-7-yl)-3-[(3-methylthiophen-2-yl)methyl]urea
• 别名: N-cyclopropyl-N'-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[(3-methyl-2-thienyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.100431
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1553016
• LogD (pH = 7.4): 3.1553009
• Log P: 3.1553016
• 摩尔折射率: 105.5229 cm^3
• 极化性: 39.684307 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.83
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4