N-{[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 182442
• 分子式: C23H27NO5
• 平均质量: 397.46418
• 单一同位素质量: 397.18892297
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NCC1(c2cc(c(cc2)OC)OC)CCCC1
• Canonical SMILES: COc1cc(ccc1OC)C1(CCCC1)CNC(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C23H27NO5/c1-26-17-10-9-16(13-20(17)27-2)23(11-5-6-12-23)15-24-22(25)21-14-28-18-7-3-4-8-19(18)29-21/h3-4,7-10,13,21H,5-6,11-12,14-15H2,1-2H3,(H,24,25)
• InChIKey: RGOCBNRQBJJYRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-{[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

登记号

• PubChem SID: 164238352
• PubChem CID: 2836299

理论计算性质

• Acid pKa: 12.817027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4592283
• LogD (pH = 7.4): 3.4592266
• Log P: 3.4592283
• 摩尔折射率: 108.1277 cm^3
• 极化性: 42.64224 Å^3
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds