1-[3-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase编号: 821666
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CN2CCCOCC2)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CN1CCOCCC1
• InChI: InChI=1S/C24H32N2O3/c27-23(18-26-11-9-21-6-1-2-7-22(21)17-26)19-29-24-8-3-5-20(15-24)16-25-10-4-13-28-14-12-25/h1-3,5-8,15,23,27H,4,9-14,16-19H2
• InChIKey: PXWDRRXCNDSTBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol
• 别名: 1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-[3-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3481512
• LogD (pH = 7.4): 1.1895201
• Log P: 2.7511017
• 摩尔折射率: 116.9076 cm^3
• 极化性: 45.52856 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.1
• LOG S: -4.58
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7