N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-2-(morpholin-2-yl)acetamide

• ChemBase编号: 358959
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C(=O)(N(Cc1cc2c(OCO2)cc1)C1CCCC1)CC1OCCNC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccc2c(c1)OCO2)CC1CNCCO1
• InChI: InChI=1S/C19H26N2O4/c22-19(10-16-11-20-7-8-23-16)21(15-3-1-2-4-15)12-14-5-6-17-18(9-14)25-13-24-17/h5-6,9,15-16,20H,1-4,7-8,10-13H2
• InChIKey: KDYKNJHCHWJLOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-2-(morpholin-2-yl)acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-2-(morpholin-2-yl)acetamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-2-morpholin-2-ylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0604947
• LogD (pH = 7.4): 0.6283352
• Log P: 1.7062021
• 摩尔折射率: 92.6304 cm^3
• 极化性: 36.871544 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.82
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5