3-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 638839
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CCN2CC(COCC2)CO)Cc2c(CC1)cccc2
• Canonical SMILES: OCC1COCCN(C1)CCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H26N2O3/c21-13-15-11-19(9-10-23-14-15)7-6-18(22)20-8-5-16-3-1-2-4-17(16)12-20/h1-4,15,21H,5-14H2
• InChIKey: IRPIDTBMVPNXNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one
• 别名: {4-[3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.35858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4243112
• LogD (pH = 7.4): -0.67392063
• Log P: 0.45512003
• 摩尔折射率: 90.2341 cm^3
• 极化性: 35.011383 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.02
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4