2-[cyclohexyl(methyl)amino]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyridine-3-carboxamide

• ChemBase编号: 331319
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(c(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)cccn1)N(C1CCCCC1)C
• Canonical SMILES: CN(c1ncccc1C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C)C1CCCCC1
• InChI: InChI=1S/C22H30N4O3/c1-15-11-18(29-25-15)12-16-13-28-14-20(16)24-22(27)19-9-6-10-23-21(19)26(2)17-7-4-3-5-8-17/h6,9-11,16-17,20H,3-5,7-8,12-14H2,1-2H3,(H,24,27)/t16-,20+/m1/s1
• InChIKey: AOZIEXXNIRBGTF-UZLBHIALSA-N

名称和登记号

名称

• IUPAC标准名: 2-[cyclohexyl(methyl)amino]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[cyclohexyl(methyl)amino]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyridine-3-carboxamide
• 别名: 2-[cyclohexyl(methyl)amino]-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.2793865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.404647
• LogD (pH = 7.4): 2.548386
• Log P: 2.5505934
• 摩尔折射率: 112.42 cm^3
• 极化性: 42.099056 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 2.76
• LOG S: -4.46
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6