(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)[(4-methyloxan-4-yl)methyl]amine

• ChemBase编号: 832083
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: c12c(nsn1)ccc(c2)CN(CC1(CCOCC1)C)C
• Canonical SMILES: CN(CC1(C)CCOCC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C15H21N3OS/c1-15(5-7-19-8-6-15)11-18(2)10-12-3-4-13-14(9-12)17-20-16-13/h3-4,9H,5-8,10-11H2,1-2H3
• InChIKey: NGXSMIPAJFFKNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl)[(4-methyloxan-4-yl)methyl]amine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl)[(4-methyloxan-4-yl)methyl]amine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl)methyl[(4-methyltetrahydro-2H-pyran-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4963714
• LogD (pH = 7.4): 0.8708371
• Log P: 2.8580594
• 摩尔折射率: 82.7747 cm^3
• 极化性: 32.852554 Å^3
• 极化表面积: 38.25 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: 0
• Log P: 2.72
• LOG S: -2.64
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4