N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase编号: 678048
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: O1c2c(CC(NCc3cc4c(OCC4)cc3)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C19H21NO3/c1-21-18-4-2-3-15-10-16(12-23-19(15)18)20-11-13-5-6-17-14(9-13)7-8-22-17/h2-6,9,16,20H,7-8,10-12H2,1H3
• InChIKey: ZZAUYXSGQWDCSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: (2,3-dihydro-1-benzofuran-5-ylmethyl)(8-methoxy-3,4-dihydro-2H-chromen-3-yl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1035527
• LogD (pH = 7.4): 1.24029
• Log P: 2.9998457
• 摩尔折射率: 89.074 cm^3
• 极化性: 34.752464 Å^3
• 极化表面积: 39.72 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: 1
• Log P: 3.61
• LOG S: -3.18
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 3