5-(7-{[4-(benzyloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)pyrrolidin-2-one

• ChemBase编号: 408986
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: N1(C(=O)C2NC(=O)CC2)Cc2c(OCC1)ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C1CCC(N1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C27H33N3O4/c31-26-9-7-24(28-26)27(32)30-14-15-33-25-8-6-21(16-22(25)18-30)17-29-12-10-23(11-13-29)34-19-20-4-2-1-3-5-20/h1-6,8,16,23-24H,7,9-15,17-19H2,(H,28,31)
• InChIKey: KKBHQSPUBDORHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.128181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0603435
• LogD (pH = 7.4): 0.69854325
• Log P: 1.7730727
• 摩尔折射率: 130.441 cm^3
• 极化性: 50.66105 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.15
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6