1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea

• ChemBase编号: 773460
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)N[C@@H]2[C@@H](N3CCCC3)COC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N[C@H]1COC[C@@H]1N1CCCC1)c1nnc(o1)C
• InChI: InChI=1S/C19H25N5O4/c1-12-22-23-18(28-12)13-5-6-17(26-2)14(9-13)20-19(25)21-15-10-27-11-16(15)24-7-3-4-8-24/h5-6,9,15-16H,3-4,7-8,10-11H2,1-2H3,(H2,20,21,25)/t15-,16-/m0/s1
• InChIKey: NFCJNBATDXSCGW-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• IUPAC传统名: 1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• 别名: N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N'-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]urea

理论计算性质

Provided by Chembridge

• Log P: 1.2
• LOG S: -3.05
• 极化表面积: 101.75 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 2

JChem

• 摩尔折射率: 115.4005 cm^3
• 极化性: 39.711388 Å^3
• 极化表面积: 101.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.79362
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.022975
• LogD (pH = 7.4): -0.26480374
• Log P: 0.39816582