N-[(4,5-dimethylfuran-2-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase编号: 418940
• 分子式: C17H21NO3
• 平均质量: 287.35354
• 单一同位素质量: 287.15214354
• SMILES: c1(oc(cc1C)CNC1Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1oc(c(c1)C)C
• InChI: InChI=1S/C17H21NO3/c1-11-7-15(21-12(11)2)9-18-14-8-13-5-4-6-16(19-3)17(13)20-10-14/h4-7,14,18H,8-10H2,1-3H3
• InChIKey: MUMWNQKOTCQDPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,5-dimethylfuran-2-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: N-[(4,5-dimethylfuran-2-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: N-[(4,5-dimethyl-2-furyl)methyl]-8-methoxy-3-chromanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39442277
• LogD (pH = 7.4): 2.1287832
• Log P: 2.890858
• 摩尔折射率: 81.883 cm^3
• 极化性: 31.592644 Å^3
• 极化表面积: 43.63 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: 3.68
• LOG S: -3.19
• 极化表面积: 43.63 Å^2
• 可自由旋转的化学键: 3