1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)urea

• ChemBase编号: 416181
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: c1(c2c(sc1)CCCC2)CNC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)NCc1csc2c1CCCC2
• InChI: InChI=1S/C18H20N2O3S/c21-18(19-10-12-11-24-17-4-2-1-3-14(12)17)20-13-5-6-15-16(9-13)23-8-7-22-15/h5-6,9,11H,1-4,7-8,10H2,(H2,19,20,21)
• InChIKey: BXFTZOKFCBVARY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.697511
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7038279
• LogD (pH = 7.4): 3.7038276
• Log P: 3.7038279
• 摩尔折射率: 94.5905 cm^3
• 极化性: 35.39521 Å^3
• 极化表面积: 59.59 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: 3.94
• LOG S: -5.08
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 3