(2H-1,3-benzodioxol-5-ylmethyl)({4-methyl-3-[4-(propan-2-yloxy)phenyl]pentyl})amine

• ChemBase编号: 194065
• 分子式: C23H31NO3
• 平均质量: 369.49714
• 单一同位素质量: 369.23039386
• SMILES: c12c(OCO1)ccc(c2)CNCCC(c1ccc(OC(C)C)cc1)C(C)C
• Canonical SMILES: CC(Oc1ccc(cc1)C(C(C)C)CCNCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C23H31NO3/c1-16(2)21(19-6-8-20(9-7-19)27-17(3)4)11-12-24-14-18-5-10-22-23(13-18)26-15-25-22/h5-10,13,16-17,21,24H,11-12,14-15H2,1-4H3
• InChIKey: NVPKRIYJJSATHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)({4-methyl-3-[4-(propan-2-yloxy)phenyl]pentyl})amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)[3-(4-isopropoxyphenyl)-4-methylpentyl]amine

登记号

• PubChem SID: 164249975
• PubChem CID: 2965344

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0483255
• LogD (pH = 7.4): 2.9746315
• Log P: 5.2468495
• 摩尔折射率: 108.3703 cm^3
• 极化性: 42.93552 Å^3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds