1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-N-methylpiperidine-2-carboxamide

• ChemBase编号: 379859
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(Cc2c(cc3c(c2)OCCCO3)OC)C(C(=O)NC)CCCC1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1cc2OCCCOc2cc1OC
• InChI: InChI=1S/C18H26N2O4/c1-19-18(21)14-6-3-4-7-20(14)12-13-10-16-17(11-15(13)22-2)24-9-5-8-23-16/h10-11,14H,3-9,12H2,1-2H3,(H,19,21)
• InChIKey: NMJVMROMZKGZJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-N-methylpiperidine-2-carboxamide
• IUPAC传统名: 1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-N-methylpiperidine-2-carboxamide
• 别名: 1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-N-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.03271
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2092857
• LogD (pH = 7.4): 1.2307771
• Log P: 1.2871028
• 摩尔折射率: 91.5775 cm^3
• 极化性: 35.742764 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.54
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4