N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-(morpholin-4-yl)benzamide

• ChemBase编号: 445773
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C(=O)(NCC1Cc2c(OC1)cccc2)c1ccc(N2CCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCOCC1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C21H24N2O3/c24-21(17-5-7-19(8-6-17)23-9-11-25-12-10-23)22-14-16-13-18-3-1-2-4-20(18)26-15-16/h1-8,16H,9-15H2,(H,22,24)
• InChIKey: TYHOPXCPROPHSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-(morpholin-4-yl)benzamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-(morpholin-4-yl)benzamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-morpholin-4-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.692896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7255635
• LogD (pH = 7.4): 2.7255652
• Log P: 2.7255652
• 摩尔折射率: 102.0082 cm^3
• 极化性: 38.53367 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.03
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4