3-[(2S)-oxolan-2-ylmethyl]-1-[4-(pyridin-2-ylmethoxy)phenyl]urea

• ChemBase编号: 434644
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C(=O)(Nc1ccc(OCc2ncccc2)cc1)NC[C@H]1OCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCc1ccccn1)NC[C@@H]1CCCO1
• InChI: InChI=1S/C18H21N3O3/c22-18(20-12-17-5-3-11-23-17)21-14-6-8-16(9-7-14)24-13-15-4-1-2-10-19-15/h1-2,4,6-10,17H,3,5,11-13H2,(H2,20,21,22)/t17-/m0/s1
• InChIKey: QDZYYGDGONCMFT-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2S)-oxolan-2-ylmethyl]-1-[4-(pyridin-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[(2S)-oxolan-2-ylmethyl]-1-[4-(pyridin-2-ylmethoxy)phenyl]urea
• 别名: N-[4-(pyridin-2-ylmethoxy)phenyl]-N'-[(2S)-tetrahydrofuran-2-ylmethyl]urea

理论计算性质

JChem

• Acid pKa: 14.17814
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9424025
• LogD (pH = 7.4): 1.950177
• Log P: 1.9502771
• 摩尔折射率: 91.1458 cm^3
• 极化性: 34.88739 Å^3
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -1.07
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6