3-cyclopentyl-1-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)urea

• ChemBase编号: 817192
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: C(=O)(NC1CCCC1)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(NC1CCCC1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H22N2O2/c19-16(18-14-6-2-3-7-14)17-10-12-9-13-5-1-4-8-15(13)20-11-12/h1,4-5,8,12,14H,2-3,6-7,9-11H2,(H2,17,18,19)
• InChIKey: VECUWSIYKLSUQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)urea
• IUPAC传统名: 3-cyclopentyl-1-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)urea
• 别名: N-cyclopentyl-N'-(3,4-dihydro-2H-chromen-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 15.021488
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2266793
• LogD (pH = 7.4): 2.2266798
• Log P: 2.2266798
• 摩尔折射率: 77.8212 cm^3
• 极化性: 30.304037 Å^3
• 极化表面积: 50.36 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: 2
• 质子供体: 2
• Log P: 2.82
• LOG S: -3.61
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3