N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 716200
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1[nH]c2c(c1CCC(=O)N[C@@H]1[C@H](Cc3onc(c3)C)COC1)CCCC2
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H26N4O3/c1-12-8-14(26-23-12)9-13-10-25-11-18(13)20-19(24)7-6-17-15-4-2-3-5-16(15)21-22-17/h8,13,18H,2-7,9-11H2,1H3,(H,20,24)(H,21,22)/t13-,18+/m1/s1
• InChIKey: GLQDZNDEDLGJLN-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.825666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0854763
• LogD (pH = 7.4): 1.0856733
• Log P: 1.0856758
• 摩尔折射率: 98.2503 cm^3
• 极化性: 36.905056 Å^3
• 极化表面积: 93.04 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: 1.06
• LOG S: -2.71
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6