3-(6-chloropyridin-3-yl)-1-(oxolan-2-ylmethyl)-1-(2-phenoxyethyl)urea

• ChemBase编号: 593318
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: C(=O)(N(CC1OCCC1)CCOc1ccccc1)Nc1cnc(Cl)cc1
• Canonical SMILES: O=C(N(CC1CCCO1)CCOc1ccccc1)Nc1ccc(nc1)Cl
• InChI: InChI=1S/C19H22ClN3O3/c20-18-9-8-15(13-21-18)22-19(24)23(14-17-7-4-11-25-17)10-12-26-16-5-2-1-3-6-16/h1-3,5-6,8-9,13,17H,4,7,10-12,14H2,(H,22,24)
• InChIKey: BVSQWZCEPQKXJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-chloropyridin-3-yl)-1-(oxolan-2-ylmethyl)-1-(2-phenoxyethyl)urea
• IUPAC传统名: 3-(6-chloropyridin-3-yl)-1-(oxolan-2-ylmethyl)-1-(2-phenoxyethyl)urea
• 别名: N'-(6-chloropyridin-3-yl)-N-(2-phenoxyethyl)-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.097936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9939485
• LogD (pH = 7.4): 2.9939425
• Log P: 2.9939508
• 摩尔折射率: 101.9072 cm^3
• 极化性: 38.68571 Å^3
• 极化表面积: 63.69 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: 1
• Log P: 2.92
• LOG S: -4.43
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7