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

• ChemBase编号: 561501
• 分子式: C16H19NO2S
• 平均质量: 289.39256
• 单一同位素质量: 289.11364985
• SMILES: O1c2c(CC(NCc3sc(cc3)C)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1ccc(s1)C
• InChI: InChI=1S/C16H19NO2S/c1-11-6-7-14(20-11)9-17-13-8-12-4-3-5-15(18-2)16(12)19-10-13/h3-7,13,17H,8-10H2,1-2H3
• InChIKey: YXAVYEWAEZYGKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6422237
• LogD (pH = 7.4): 2.1196766
• Log P: 3.6763709
• 摩尔折射率: 81.2474 cm^3
• 极化性: 31.612572 Å^3
• 极化表面积: 30.49 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: 3.71
• LOG S: -3.33
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 3