N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 859516
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: C(N1CCOCC1)(CNC(=O)c1cc2c(OCO2)cc1)c1ncccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C19H21N3O4/c23-19(14-4-5-17-18(11-14)26-13-25-17)21-12-16(15-3-1-2-6-20-15)22-7-9-24-10-8-22/h1-6,11,16H,7-10,12-13H2,(H,21,23)
• InChIKey: UFEHBCTZNBVUQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.593387
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1967821
• LogD (pH = 7.4): 1.2701472
• Log P: 1.2711686
• 摩尔折射率: 94.5724 cm^3
• 极化性: 36.87946 Å^3
• 极化表面积: 72.92 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: 6
• 质子供体: 1
• Log P: -0.59
• LOG S: -1.3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 5