4-(7-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1-(prop-2-en-1-yl)pyrrolidin-2-one

• ChemBase编号: 711638
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: C1(C(=O)N2Cc3c(OCC2)ccc(c3)CN(Cc2ccncc2)CC)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCOc2c(C1)cc(cc2)CN(Cc1ccncc1)CC
• InChI: InChI=1S/C26H32N4O3/c1-3-11-29-19-23(15-25(29)31)26(32)30-12-13-33-24-6-5-21(14-22(24)18-30)17-28(4-2)16-20-7-9-27-10-8-20/h3,5-10,14,23H,1,4,11-13,15-19H2,2H3
• InChIKey: PQPBYOFUMJWVTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1-(prop-2-en-1-yl)pyrrolidin-2-one
• IUPAC传统名: 4-(7-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1-(prop-2-en-1-yl)pyrrolidin-2-one
• 别名: 1-allyl-4-{[7-{[ethyl(4-pyridinylmethyl)amino]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1500381
• LogD (pH = 7.4): 0.6205821
• Log P: 1.5946604
• 摩尔折射率: 128.8726 cm^3
• 极化性: 49.556274 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.05
• LOG S: -1.12
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7