1-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 663948
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)c1cc2c(OC(C2)C)cc1
• Canonical SMILES: CC1Cc2c(O1)ccc(c2)C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H25N3O2/c1-15-14-22-7-6-19(15)23-8-3-9-24(11-10-23)21(25)17-4-5-20-18(13-17)12-16(2)26-20/h4-7,13-14,16H,3,8-12H2,1-2H3
• InChIKey: UYIPZHXJMYSQRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)carbonyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6795131
• LogD (pH = 7.4): 1.7397119
• Log P: 2.663979
• 摩尔折射率: 103.4197 cm^3
• 极化性: 38.62618 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.97
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2