1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 340064
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)CN2CCCC2)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)CN1CCCC1
• InChI: InChI=1S/C21H26N2O3/c1-25-19-7-6-16-12-18(5-4-17(16)13-19)20-14-23(10-11-26-20)21(24)15-22-8-2-3-9-22/h4-7,12-13,20H,2-3,8-11,14-15H2,1H3
• InChIKey: ULWGGQCBOAYYDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: 2-(6-methoxy-2-naphthyl)-4-(pyrrolidin-1-ylacetyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.20224212
• LogD (pH = 7.4): 1.5368724
• Log P: 2.111905
• 摩尔折射率: 101.5 cm^3
• 极化性: 40.736004 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 3.56
• LOG S: -4.83
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4