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

• ChemBase编号: 452001
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CN2CCN(CCC2)C)COC1
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C17H28N4O3/c1-13-8-15(24-19-13)9-14-11-23-12-16(14)18-17(22)10-21-5-3-4-20(2)6-7-21/h8,14,16H,3-7,9-12H2,1-2H3,(H,18,22)/t14-,16+/m1/s1
• InChIKey: ITDHNUNDTBDLCI-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]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• 别名: 2-(4-methyl-1,4-diazepan-1-yl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.704566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7643802
• LogD (pH = 7.4): -2.0263112
• Log P: -0.7891027
• 摩尔折射率: 92.4946 cm^3
• 极化性: 35.53582 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.92
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5