3-(2-methoxyethyl)-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(thiophen-3-ylmethyl)urea

• ChemBase编号: 822079
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: C(=O)(Nc1cc2c(cc1C)OCCO2)N(Cc1cscc1)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cc2OCCOc2cc1C)Cc1cscc1
• InChI: InChI=1S/C18H22N2O4S/c1-13-9-16-17(24-7-6-23-16)10-15(13)19-18(21)20(4-5-22-2)11-14-3-8-25-12-14/h3,8-10,12H,4-7,11H2,1-2H3,(H,19,21)
• InChIKey: UMFZZNYGBQJNOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(thiophen-3-ylmethyl)urea
• IUPAC传统名: 3-(2-methoxyethyl)-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(thiophen-3-ylmethyl)urea
• 别名: N-(2-methoxyethyl)-N'-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-thienylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.663668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8092563
• LogD (pH = 7.4): 2.809256
• Log P: 2.8092563
• 摩尔折射率: 98.1516 cm^3
• 极化性: 36.91989 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.4
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6