N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 630139
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: C1(C(=O)N(Cc2ccncc2)CCCn2cncc2)Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N(Cc1ccncc1)CCCn1cncc1
• InChI: InChI=1S/C21H22N4O3/c26-21(20-15-27-18-4-1-2-5-19(18)28-20)25(14-17-6-8-22-9-7-17)12-3-11-24-13-10-23-16-24/h1-2,4-10,13,16,20H,3,11-12,14-15H2
• InChIKey: KBTWXQPZEHAYHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.653591
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6479753
• LogD (pH = 7.4): 1.2201276
• Log P: 1.2904148
• 摩尔折射率: 103.7225 cm^3
• 极化性: 40.16024 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.96
• LOG S: -1.48
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7