1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 846464
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)N1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H25N3O2/c25-21(19-14-18-4-1-2-5-20(18)26-16-19)24-11-3-10-23(12-13-24)15-17-6-8-22-9-7-17/h1-2,4-9,19H,3,10-16H2
• InChIKey: JKVHBEUBXXKYAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23081908
• LogD (pH = 7.4): 1.3955519
• Log P: 1.7329732
• 摩尔折射率: 101.5045 cm^3
• 极化性: 39.388966 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.15
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3