1-[3-(3-ethylphenoxy)azetidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one

• ChemBase编号: 337448
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CCN2CCN(CCC2)C)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)CCN1CCCN(CC1)C
• InChI: InChI=1S/C20H31N3O2/c1-3-17-6-4-7-18(14-17)25-19-15-23(16-19)20(24)8-11-22-10-5-9-21(2)12-13-22/h4,6-7,14,19H,3,5,8-13,15-16H2,1-2H3
• InChIKey: AKMQNRCFNOXGJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-ethylphenoxy)azetidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(3-ethylphenoxy)azetidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one
• 别名: 1-{3-[3-(3-ethylphenoxy)-1-azetidinyl]-3-oxopropyl}-4-methyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7668719
• LogD (pH = 7.4): -0.26255727
• Log P: 1.9429362
• 摩尔折射率: 101.1988 cm^3
• 极化性: 39.51529 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.67
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6