4-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 387319
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1nn(C)c(=O)c2c1cccc2)C
• InChI: InChI=1S/C22H30N4O2/c1-15(2)19-14-26(12-6-11-25(19)13-16-9-10-16)22(28)20-17-7-4-5-8-18(17)21(27)24(3)23-20/h4-5,7-8,15-16,19H,6,9-14H2,1-3H3
• InChIKey: ZGXYZJGDCPYBFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-2-methylphthalazin-1-one
• 别名: 4-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-2-methylphthalazin-1(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7220577
• LogD (pH = 7.4): 0.5995163
• Log P: 2.6504407
• 摩尔折射率: 110.5754 cm^3
• 极化性: 42.04102 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 2.19
• LOG S: -3.86
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4