2-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 738938
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C19H20N4O3/c1-22-7-15-5-3-2-4-14(15)6-18(22)19(24)23(8-16-10-25-12-20-16)9-17-11-26-13-21-17/h2-5,10-13,18H,6-9H2,1H3
• InChIKey: XKCDXFKIBCZYRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21460351
• LogD (pH = 7.4): 0.7343633
• Log P: 0.780553
• 摩尔折射率: 94.9554 cm^3
• 极化性: 36.38546 Å^3
• 极化表面积: 75.61 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: 6
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.37
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 5