N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 522116
• 分子式: C29H35N3O6
• 平均质量: 521.6047
• 单一同位素质量: 521.25258586
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1cc(OCC2(COC2)C)c(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(C(=O)Cn1nc(C)c2c(c1=O)cccc2)CC1CCCO1
• InChI: InChI=1S/C29H35N3O6/c1-20-23-8-4-5-9-24(23)28(34)32(30-20)16-27(33)31(15-22-7-6-12-37-22)14-21-10-11-25(35-3)26(13-21)38-19-29(2)17-36-18-29/h4-5,8-11,13,22H,6-7,12,14-19H2,1-3H3
• InChIKey: BUKUNOKKBQZRLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-2-(4-methyl-1-oxophthalazin-2-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.544086
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.2272878
• LogD (pH = 7.4): 2.227288
• Log P: 2.227288
• 摩尔折射率: 142.5685 cm^3
• 极化性: 54.72284 Å^3
• 极化表面积: 89.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.07
• LOG S: -4.41
• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 9