N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylazepane-2-carboxamide

• ChemBase编号: 758330
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CNC(=O)C1N(C)CCCCC1
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C18H26N2O4/c1-20-7-5-3-4-6-14(20)18(21)19-12-13-10-16-17(11-15(13)22-2)24-9-8-23-16/h10-11,14H,3-9,12H2,1-2H3,(H,19,21)
• InChIKey: STIMRWFUEGBQHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylazepane-2-carboxamide
• IUPAC传统名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylazepane-2-carboxamide
• 别名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.922146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8696717
• LogD (pH = 7.4): 0.9012176
• Log P: 1.6717117
• 摩尔折射率: 91.3131 cm^3
• 极化性: 35.74254 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: 1.55
• LOG S: -2.96
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4