7-methyl-4-(pyrrolidin-3-ylmethyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase编号: 357618
• 分子式: C14H18N2OS
• 平均质量: 262.37052
• 单一同位素质量: 262.11398421
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)CC1CNCC1
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2CC1CNCC1
• InChI: InChI=1S/C14H18N2OS/c1-10-2-3-12-13(6-10)18-9-14(17)16(12)8-11-4-5-15-7-11/h2-3,6,11,15H,4-5,7-9H2,1H3
• InChIKey: WJQKJKPGGXGSNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-(pyrrolidin-3-ylmethyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 7-methyl-4-(pyrrolidin-3-ylmethyl)-2H-1,4-benzothiazin-3-one
• 别名: 7-methyl-4-(pyrrolidin-3-ylmethyl)-2H-1,4-benzothiazin-3(4H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.9323413
• LogD (pH = 7.4): -1.8176391
• Log P: 1.308003
• 摩尔折射率: 75.7001 cm^3
• 极化性: 29.295322 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.69
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2