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

• ChemBase编号: 407045
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(C(N2CCN(Cc3ncccc3)CCC2)C(=O)O)cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCCO2)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H25N3O4/c25-21(26)20(16-5-6-18-19(14-16)28-13-12-27-18)24-9-3-8-23(10-11-24)15-17-4-1-2-7-22-17/h1-2,4-7,14,20H,3,8-13,15H2,(H,25,26)
• InChIKey: YCAUGLWQAVYYNO-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-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• IUPAC传统名: 2,3-dihydro-1,4-benzodioxin-6-yl[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• 别名: 2,3-dihydro-1,4-benzodioxin-6-yl[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid

理论计算性质

JChem

• Log P: -1.122946
• 摩尔折射率: 104.237 cm^3
• 极化性: 40.89952 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
• Acid pKa: 0.7691889
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1398529
• LogD (pH = 7.4): -1.1314214

Provided by Chembridge

• 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
• 质子受体: 7
• 质子供体: 1