1-[4-(3-methoxyphenoxy)phenyl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

• ChemBase编号: 358243
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(Nc1ccc(Oc2cc(OC)ccc2)cc1)NCCC1N(CCC1)C
• Canonical SMILES: COc1cccc(c1)Oc1ccc(cc1)NC(=O)NCCC1CCCN1C
• InChI: InChI=1S/C21H27N3O3/c1-24-14-4-5-17(24)12-13-22-21(25)23-16-8-10-18(11-9-16)27-20-7-3-6-19(15-20)26-2/h3,6-11,15,17H,4-5,12-14H2,1-2H3,(H2,22,23,25)
• InChIKey: ASFLEEMZTDRNDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methoxyphenoxy)phenyl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
• IUPAC传统名: 1-[4-(3-methoxyphenoxy)phenyl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
• 别名: N-[4-(3-methoxyphenoxy)phenyl]-N'-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 14.069201
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.33931437
• LogD (pH = 7.4): 1.0855755
• Log P: 2.9878714
• 摩尔折射率: 107.2941 cm^3
• 极化性: 41.032738 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.58
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7