4-{[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}-N-(propan-2-yl)pyridine-2-carboxamide

• ChemBase编号: 604817
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C(=O)(c1cc(NCc2c(cc3c(c2)OCCO3)OC)ccn1)NC(C)C
• Canonical SMILES: COc1cc2OCCOc2cc1CNc1ccnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C19H23N3O4/c1-12(2)22-19(23)15-9-14(4-5-20-15)21-11-13-8-17-18(10-16(13)24-3)26-7-6-25-17/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: WPIOLCWVLSCCIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}-N-(propan-2-yl)pyridine-2-carboxamide
• IUPAC传统名: N-isopropyl-4-{[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}pyridine-2-carboxamide
• 别名: N-isopropyl-4-{[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.709409
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4665029
• LogD (pH = 7.4): 1.5407928
• Log P: 1.5418355
• 摩尔折射率: 98.8986 cm^3
• 极化性: 37.21138 Å^3
• 极化表面积: 81.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.86
• 极化表面积: 81.71 Å^2
• 可自由旋转的化学键: 6