2-methyl-4-{4-[7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]phenyl}but-3-yn-2-ol

• ChemBase编号: 855896
• 分子式: C31H32N2O3
• 平均质量: 480.59738
• 单一同位素质量: 480.24129289
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)Cc2c(OCC1)ccc(c2)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1ccc(cc1)C#CC(O)(C)C)N1CCOc2c(C1)cc(cc2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C31H32N2O3/c1-31(2,35)15-13-23-7-10-26(11-8-23)30(34)33-17-18-36-29-12-9-24(19-28(29)22-33)20-32-16-14-25-5-3-4-6-27(25)21-32/h3-12,19,35H,14,16-18,20-22H2,1-2H3
• InChIKey: CXOOIAJRHIHLEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]phenyl}but-3-yn-2-ol
• IUPAC传统名: 4-{4-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl}-2-methylbut-3-yn-2-ol
• 别名: 4-(4-{[7-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}phenyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.709606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4447107
• LogD (pH = 7.4): 4.1873527
• Log P: 4.7759194
• 摩尔折射率: 142.0063 cm^3
• 极化性: 54.627148 Å^3
• 极化表面积: 53.01 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: 4.21
• LOG S: -6.79
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5