4-[2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyridine-4-carbonyl]morpholine

• ChemBase编号: 369581
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: C(=O)(N1CCOCC1)c1cc(ncc1)CC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1ccnc(c1)CC1COc2c(C1)cccc2)N1CCOCC1
• InChI: InChI=1S/C20H22N2O3/c23-20(22-7-9-24-10-8-22)17-5-6-21-18(13-17)12-15-11-16-3-1-2-4-19(16)25-14-15/h1-6,13,15H,7-12,14H2
• InChIKey: VZHGUPNVQUVHMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyridine-4-carbonyl]morpholine
• IUPAC传统名: 4-[2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyridine-4-carbonyl]morpholine
• 别名: 4-[2-(3,4-dihydro-2H-chromen-3-ylmethyl)isonicotinoyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9713246
• LogD (pH = 7.4): 1.9790137
• Log P: 1.9791127
• 摩尔折射率: 94.965 cm^3
• 极化性: 36.350006 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.68
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3