N,2-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 661153
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(noc2c1CCCC2)CN(C(=O)C1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C20H25N3O2/c1-22-12-15-8-4-3-7-14(15)11-18(22)20(24)23(2)13-17-16-9-5-6-10-19(16)25-21-17/h3-4,7-8,18H,5-6,9-13H2,1-2H3
• InChIKey: GPHUDYQCSUKRTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N,2-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2944967
• LogD (pH = 7.4): 2.5612843
• Log P: 2.6717186
• 摩尔折射率: 98.4019 cm^3
• 极化性: 37.27372 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.64
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3