N-[3-(carbamoylmethyl)phenyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 824568
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(N1CC(OCCC1)CN1CCCCC1)Nc1cc(CC(=O)N)ccc1
• Canonical SMILES: NC(=O)Cc1cccc(c1)NC(=O)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C20H30N4O3/c21-19(25)13-16-6-4-7-17(12-16)22-20(26)24-10-5-11-27-18(15-24)14-23-8-2-1-3-9-23/h4,6-7,12,18H,1-3,5,8-11,13-15H2,(H2,21,25)(H,22,26)
• InChIKey: DHOSNEMGXHRSJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(carbamoylmethyl)phenyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-[3-(carbamoylmethyl)phenyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-[3-(2-amino-2-oxoethyl)phenyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.336459
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9666468
• LogD (pH = 7.4): -0.21912141
• Log P: 0.92580545
• 摩尔折射率: 106.2921 cm^3
• 极化性: 40.418232 Å^3
• 极化表面积: 87.9 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: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.49
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5