1-[3-(difluoromethoxy)phenyl]-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea

• ChemBase编号: 745177
• 分子式: C16H21F2N3O3
• 平均质量: 341.3530464
• 单一同位素质量: 341.15509799
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCCC2)COC1)Nc1cc(OC(F)F)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)OC(F)F)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C16H21F2N3O3/c17-15(18)24-12-5-3-4-11(8-12)19-16(22)20-13-9-23-10-14(13)21-6-1-2-7-21/h3-5,8,13-15H,1-2,6-7,9-10H2,(H2,19,20,22)/t13-,14-/m0/s1
• InChIKey: JIMBMEKYSCKKCC-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.08401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25610122
• LogD (pH = 7.4): 1.5062047
• Log P: 2.1956494
• 摩尔折射率: 84.9415 cm^3
• 极化性: 32.068474 Å^3
• 极化表面积: 62.83 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: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.04
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5