2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 644410
• 分子式: C19H19ClN2O3
• 平均质量: 358.81876
• 单一同位素质量: 358.10842016
• SMILES: N1(C(=O)Cc2c(cc3c(c2)OCCO3)Cl)C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C19H19ClN2O3/c20-14-12-18-17(24-8-9-25-18)10-13(14)11-19(23)22-7-3-5-16(22)15-4-1-2-6-21-15/h1-2,4,6,10,12,16H,3,5,7-9,11H2
• InChIKey: CKRXIEQJIGZEPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethanone
• 别名: 2-{1-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-2-pyrrolidinyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5603344
• LogD (pH = 7.4): 2.5744243
• Log P: 2.5746071
• 摩尔折射率: 93.9632 cm^3
• 极化性: 36.74583 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.69
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3