2-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid

• ChemBase编号: 695461
• 分子式: C18H17N3O4S
• 平均质量: 371.41028
• 单一同位素质量: 371.09397704
• SMILES: c12c(nsn1)ccc(c2)CN(C(c1cc2c(OCCO2)cc1)C(=O)O)C
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C(=O)O)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H17N3O4S/c1-21(10-11-2-4-13-14(8-11)20-26-19-13)17(18(22)23)12-3-5-15-16(9-12)25-7-6-24-15/h2-5,8-9,17H,6-7,10H2,1H3,(H,22,23)
• InChIKey: BUTAHAKAFOCHQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
• IUPAC传统名: [(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino](2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
• 别名: [(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino](2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.0660422
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.25722432
• LogD (pH = 7.4): 0.23970988
• Log P: 0.25735265
• 摩尔折射率: 96.483 cm^3
• 极化性: 38.110996 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.38
• LOG S: -6.86
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5