N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 568008
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C21H21N3O4/c25-19(15-9-12-28-18-8-4-1-5-14(18)13-15)22-10-11-24-21(27)17-7-3-2-6-16(17)20(26)23-24/h1-8,15H,9-13H2,(H,22,25)(H,23,26)
• InChIKey: YLRQQEAYNQCSSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[2-(1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.757056
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5515947
• LogD (pH = 7.4): 1.5515946
• Log P: 1.5515949
• 摩尔折射率: 103.5341 cm^3
• 极化性: 38.93637 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.5
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 4