1-[4-(pyridin-2-ylmethoxy)phenyl]-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea

• ChemBase编号: 351191
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCCC2)COC1)Nc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCc1ccccn1)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C21H26N4O3/c26-21(24-19-14-27-15-20(19)25-11-3-4-12-25)23-16-6-8-18(9-7-16)28-13-17-5-1-2-10-22-17/h1-2,5-10,19-20H,3-4,11-15H2,(H2,23,24,26)/t19-,20-/m0/s1
• InChIKey: HAZBSKDUPBMDMT-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-2-ylmethoxy)phenyl]-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• IUPAC传统名: 1-[4-(pyridin-2-ylmethoxy)phenyl]-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• 别名: N-[4-(pyridin-2-ylmethoxy)phenyl]-N'-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]urea

理论计算性质

JChem

• Acid pKa: 14.135169
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6241658
• LogD (pH = 7.4): 1.1484667
• Log P: 1.8571637
• 摩尔折射率: 106.8661 cm^3
• 极化性: 41.208187 Å^3
• 极化表面积: 75.72 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: 5
• 质子供体: 2
• Log P: 2.16
• LOG S: -2.53
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 6