1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-methylurea

• ChemBase编号: 830903
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(ncn(n1)CC)NC(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CCn1cnc(n1)NC(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C15H19N5O2/c1-3-20-10-16-14(18-20)17-15(21)19(2)9-12-8-11-6-4-5-7-13(11)22-12/h4-7,10,12H,3,8-9H2,1-2H3,(H,17,18,21)
• InChIKey: MCRFXKXJSSZUCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-methylurea
• IUPAC传统名: 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(1-ethyl-1,2,4-triazol-3-yl)-1-methylurea
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-(1-ethyl-1H-1,2,4-triazol-3-yl)-N-methylurea

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.64575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.845402
• LogD (pH = 7.4): 1.8453789
• Log P: 1.8454024
• 摩尔折射率: 95.6952 cm^3
• 极化性: 30.975302 Å^3
• 极化表面积: 72.28 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.28
• 极化表面积: 72.28 Å^2