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

• ChemBase编号: 660744
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(c(nc2c1cccc2)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)nc2c1cccc2
• InChI: InChI=1S/C20H24N4O3/c1-13-9-16(27-23-13)10-15-11-26-12-18(15)22-20(25)7-8-24-14(2)21-17-5-3-4-6-19(17)24/h3-6,9,15,18H,7-8,10-12H2,1-2H3,(H,22,25)/t15-,18+/m1/s1
• InChIKey: ZCJPQPWQPWNNOF-QAPCUYQASA-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-1,3-benzodiazol-1-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(2-methyl-1,3-benzodiazol-1-yl)propanamide
• 别名: 3-(2-methyl-1H-benzimidazol-1-yl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.047225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27545464
• LogD (pH = 7.4): 0.9332572
• Log P: 0.9569061
• 摩尔折射率: 100.5963 cm^3
• 极化性: 39.64867 Å^3
• 极化表面积: 82.18 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: 1.24
• LOG S: -2.94
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6