3-(2,3-dimethoxybenzoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

• ChemBase编号: 240826
• 分子式: C18H21NO3S
• 平均质量: 331.42924
• 单一同位素质量: 331.12421454
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)c1c(N)sc2c1CCC(C2)C
• InChI: InChI=1S/C18H21NO3S/c1-10-7-8-11-14(9-10)23-18(19)15(11)16(20)12-5-4-6-13(21-2)17(12)22-3/h4-6,10H,7-9,19H2,1-3H3
• InChIKey: HKXBVDGBCUNFCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dimethoxybenzoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• IUPAC传统名: 3-(2,3-dimethoxybenzoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• 别名: (2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothien-3-yl)(2,3-dimethoxyphenyl)methanone

登记号

• MDL号: MFCD06363453
• PubChem SID: 164296736
• PubChem CID: 4868421

理论计算性质

• Acid pKa: 19.908064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.756481
• LogD (pH = 7.4): 4.756481
• Log P: 4.756481
• 摩尔折射率: 92.4949 cm^3
• 极化性: 35.134956 Å^3
• 极化表面积: 61.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.64

产品相关信息

• 纯度: 95%