2-{2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 316437
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC1Cc2c(ccc(c2)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)CC(CC2)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C21H23N3O2/c1-26-19-9-7-15-6-8-18(12-17(15)13-19)22-10-11-24-21(25)20-5-3-2-4-16(20)14-23-24/h2-5,7,9,13-14,18,22H,6,8,10-12H2,1H3
• InChIKey: CKKANXYYXINBIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl}phthalazin-1-one
• 别名: 2-{2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl}phthalazin-1(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.097481355
• LogD (pH = 7.4): 1.2912081
• Log P: 3.248849
• 摩尔折射率: 103.2102 cm^3
• 极化性: 38.78939 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.33
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5