7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 372393
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CC(COC)CCC2)nonc1C
• Canonical SMILES: COCC1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1nonc1C
• InChI: InChI=1S/C21H28N4O4/c1-15-20(23-29-22-15)21(26)25-8-9-28-19-6-5-16(10-18(19)13-25)11-24-7-3-4-17(12-24)14-27-2/h5-6,10,17H,3-4,7-9,11-14H2,1-2H3
• InChIKey: DBEGOVFFTQWFFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[3-(methoxymethyl)-1-piperidinyl]methyl}-4-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9758675
• LogD (pH = 7.4): -0.34279916
• Log P: 1.1773213
• 摩尔折射率: 110.3641 cm^3
• 极化性: 41.375458 Å^3
• 极化表面积: 80.93 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: 7
• 质子供体: 0
• Log P: 2.2
• LOG S: -1.94
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 4