2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid

• ChemBase编号: 578135
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(C(N2CCN(Cc3cnccc3)CCC2)C(=O)O)cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCCO2)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H25N3O4/c25-21(26)20(17-4-5-18-19(13-17)28-12-11-27-18)24-8-2-7-23(9-10-24)15-16-3-1-6-22-14-16/h1,3-6,13-14,20H,2,7-12,15H2,(H,25,26)
• InChIKey: WOLWEVDFUAVWPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.91719794
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2645801
• LogD (pH = 7.4): -1.2095449
• Log P: -1.2044706
• 摩尔折射率: 104.7592 cm^3
• 极化性: 40.898693 Å^3
• 极化表面积: 75.13 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: 1.35
• LOG S: -3.92
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 5