1-(2-{[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl)amino}ethyl)cyclopentan-1-ol

• ChemBase编号: 838034
• 分子式: C19H29NO4
• 平均质量: 335.43786
• 单一同位素质量: 335.20965841
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)CN(CCC1(O)CCCC1)C
• Canonical SMILES: COc1cc2OCCCOc2cc1CN(CCC1(O)CCCC1)C
• InChI: InChI=1S/C19H29NO4/c1-20(9-8-19(21)6-3-4-7-19)14-15-12-17-18(13-16(15)22-2)24-11-5-10-23-17/h12-13,21H,3-11,14H2,1-2H3
• InChIKey: KHEOYWFSIGQPBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl)amino}ethyl)cyclopentan-1-ol
• IUPAC传统名: 1-(2-{[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl)amino}ethyl)cyclopentan-1-ol
• 别名: 1-{2-[[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl)amino]ethyl}cyclopentanol

理论计算性质

JChem

• Acid pKa: 14.741708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43834847
• LogD (pH = 7.4): 1.3191981
• Log P: 1.9783919
• 摩尔折射率: 94.3472 cm^3
• 极化性: 36.983215 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -2.98
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6