3-{[1-(methoxymethyl)cyclopentyl]methyl}-1-(quinolin-5-yl)urea

• ChemBase编号: 694792
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(Nc1c2c(nccc2)ccc1)NCC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)CNC(=O)Nc1cccc2c1cccn2
• InChI: InChI=1S/C18H23N3O2/c1-23-13-18(9-2-3-10-18)12-20-17(22)21-16-8-4-7-15-14(16)6-5-11-19-15/h4-8,11H,2-3,9-10,12-13H2,1H3,(H2,20,21,22)
• InChIKey: NWUSSJGPTZEVON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(methoxymethyl)cyclopentyl]methyl}-1-(quinolin-5-yl)urea
• IUPAC传统名: 3-{[1-(methoxymethyl)cyclopentyl]methyl}-1-(quinolin-5-yl)urea
• 别名: N-{[1-(methoxymethyl)cyclopentyl]methyl}-N'-quinolin-5-ylurea

理论计算性质

JChem

• Acid pKa: 12.810153
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6491528
• LogD (pH = 7.4): 2.668557
• Log P: 2.6688123
• 摩尔折射率: 90.4837 cm^3
• 极化性: 35.81818 Å^3
• 极化表面积: 63.25 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: 3
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.39
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5