1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 546279
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: C1(C(=O)O)CN(Cc2cc3c(cc2C)OCCO3)CCNC1
• Canonical SMILES: OC(=O)C1CNCCN(C1)Cc1cc2OCCOc2cc1C
• InChI: InChI=1S/C16H22N2O4/c1-11-6-14-15(22-5-4-21-14)7-12(11)9-18-3-2-17-8-13(10-18)16(19)20/h6-7,13,17H,2-5,8-10H2,1H3,(H,19,20)
• InChIKey: CTUPRXFJHMRQAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4294384
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.816027
• LogD (pH = 7.4): -1.5437008
• Log P: -1.4652317
• 摩尔折射率: 82.1956 cm^3
• 极化性: 32.14371 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.21
• LOG S: -4.54
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 3