7-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase编号: 424671
• 分子式: C18H16ClNO3
• 平均质量: 329.77754
• 单一同位素质量: 329.08187106
• SMILES: c12c(cc(c3cc4c(C(=O)CCO4)cc3)cc2Cl)CC(O1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(Cl)cc(c2)c1ccc2c(c1)OCCC2=O
• InChI: InChI=1S/C18H16ClNO3/c19-15-7-11(5-12-6-13(9-20)23-18(12)15)10-1-2-14-16(21)3-4-22-17(14)8-10/h1-2,5,7-8,13H,3-4,6,9,20H2
• InChIKey: FNCIDAWKRGIPNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC传统名: 7-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-1-benzopyran-4-one
• 别名: 7-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.418681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25765345
• LogD (pH = 7.4): 0.82769305
• Log P: 2.7078345
• 摩尔折射率: 88.3981 cm^3
• 极化性: 35.597202 Å^3
• 极化表面积: 61.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.12
• 极化表面积: 61.55 Å^2
• 可自由旋转的化学键: 2