2-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase编号: 757223
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)O)Cc1c(cc2c(c1)OCCCO2)OC
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1Cc2ccccc2CC1C(=O)O
• InChI: InChI=1S/C21H23NO5/c1-25-18-11-20-19(26-7-4-8-27-20)10-16(18)13-22-12-15-6-3-2-5-14(15)9-17(22)21(23)24/h2-3,5-6,10-11,17H,4,7-9,12-13H2,1H3,(H,23,24)
• InChIKey: YKKARBZKFHKBEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC传统名: 2-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• 别名: 2-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.99994165
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.065946706
• LogD (pH = 7.4): -0.052317813
• Log P: 0.06738076
• 摩尔折射率: 100.6388 cm^3
• 极化性: 39.106754 Å^3
• 极化表面积: 68.23 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: 6
• 质子供体: 1
• Log P: 2.95
• LOG S: -6.48
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 4