2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]acetamide

• ChemBase编号: 790358
• 分子式: C18H19ClN2O3
• 平均质量: 346.80806
• 单一同位素质量: 346.10842016
• SMILES: c1(c(cc2c(c1)OCCO2)Cl)CC(=O)N[C@H](c1ncccc1C)C
• Canonical SMILES: O=C(N[C@H](c1ncccc1C)C)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C18H19ClN2O3/c1-11-4-3-5-20-18(11)12(2)21-17(22)9-13-8-15-16(10-14(13)19)24-7-6-23-15/h3-5,8,10,12H,6-7,9H2,1-2H3,(H,21,22)/t12-/m0/s1
• InChIKey: WAVZJDNAMLQZHX-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]acetamide
• 别名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.195535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.767384
• LogD (pH = 7.4): 2.8147156
• Log P: 2.815363
• 摩尔折射率: 91.3153 cm^3
• 极化性: 35.555862 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.36
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4