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

• ChemBase编号: 461800
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C21H25N3O3/c1-14-9-18(27-23-14)11-17-12-26-13-19(17)22-21(25)7-8-24-15(2)10-16-5-3-4-6-20(16)24/h3-6,9-10,17,19H,7-8,11-13H2,1-2H3,(H,22,25)/t17-,19+/m1/s1
• InChIKey: BJWOIGJPSUNKRV-MJGOQNOKSA-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-(2-methyl-1H-indol-1-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(2-methylindol-1-yl)propanamide
• 别名: 3-(2-methyl-1H-indol-1-yl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.231472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8459011
• LogD (pH = 7.4): 1.8459064
• Log P: 1.8459065
• 摩尔折射率: 103.4813 cm^3
• 极化性: 40.529613 Å^3
• 极化表面积: 69.29 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: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.66
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 6