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

• ChemBase编号: 817842
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: C1(C(=O)N2Cc3c(OCC2)ccc(c3)CN(CCc2ncccc2)C)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N1CCOc2c(C1)cc(cc2)CN(CCc1ccccn1)C
• InChI: InChI=1S/C26H34N4O4/c1-28(10-8-23-5-3-4-9-27-23)17-20-6-7-24-21(15-20)18-30(12-14-34-24)26(32)22-16-25(31)29(19-22)11-13-33-2/h3-7,9,15,22H,8,10-14,16-19H2,1-2H3
• InChIKey: NCNLRKOIGKBVQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3399758
• LogD (pH = 7.4): -0.6716095
• Log P: 0.77811176
• 摩尔折射率: 130.182 cm^3
• 极化性: 50.424423 Å^3

Provided by Chembridge

• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0
• Log P: 2.45
• LOG S: -0.99