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

• ChemBase编号: 595098
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CCN2C(=O)CCCCC2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCN1CCCCCC1=O
• InChI: InChI=1S/C18H27N3O4/c1-13-9-15(25-20-13)10-14-11-24-12-16(14)19-17(22)6-8-21-7-4-2-3-5-18(21)23/h9,14,16H,2-8,10-12H2,1H3,(H,19,22)/t14-,16+/m1/s1
• InChIKey: FOKWJVTXTOMMNG-ZBFHGGJFSA-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-oxoazepan-1-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(2-oxoazepan-1-yl)propanamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-3-(2-oxoazepan-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.046068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11614011
• LogD (pH = 7.4): -0.116134696
• Log P: -0.11613462
• 摩尔折射率: 92.647 cm^3
• 极化性: 35.575073 Å^3
• 极化表面积: 84.67 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: -0.02
• LOG S: -3.04
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6