1-cyclopropyl-3-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1-[(5-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 602182
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)N(C1CC1)Cc1sc(cc1)C)cc2)CC
• Canonical SMILES: CCn1c(=O)oc2c1ccc(c2)NC(=O)N(C1CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C19H21N3O3S/c1-3-21-16-9-5-13(10-17(16)25-19(21)24)20-18(23)22(14-6-7-14)11-15-8-4-12(2)26-15/h4-5,8-10,14H,3,6-7,11H2,1-2H3,(H,20,23)
• InChIKey: CCPIKKBVYIEMRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1-[(5-methylthiophen-2-yl)methyl]urea
• IUPAC传统名: 1-cyclopropyl-3-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[(5-methylthiophen-2-yl)methyl]urea
• 别名: N-cyclopropyl-N'-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-N-[(5-methyl-2-thienyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.979524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6527975
• LogD (pH = 7.4): 3.6527963
• Log P: 3.6527975
• 摩尔折射率: 101.2318 cm^3
• 极化性: 37.845924 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.54
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 5