3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1-(oxolan-2-ylmethyl)-1-(thiophen-3-ylmethyl)urea

• ChemBase编号: 382043
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)N(Cc1cscc1)CC1OCCC1)cc2)C
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)Nc1ccc2c(c1)oc(=O)n2C
• InChI: InChI=1S/C19H21N3O4S/c1-21-16-5-4-14(9-17(16)26-19(21)24)20-18(23)22(10-13-6-8-27-12-13)11-15-3-2-7-25-15/h4-6,8-9,12,15H,2-3,7,10-11H2,1H3,(H,20,23)
• InChIKey: NWUZYYYINSHQBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1-(oxolan-2-ylmethyl)-1-(thiophen-3-ylmethyl)urea
• IUPAC传统名: 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1-(oxolan-2-ylmethyl)-1-(thiophen-3-ylmethyl)urea
• 别名: N'-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.998223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4707136
• LogD (pH = 7.4): 2.4707127
• Log P: 2.4707139
• 摩尔折射率: 102.6863 cm^3
• 极化性: 38.647465 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.54
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 5