1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 393420
• 分子式: C27H29N3O4
• 平均质量: 459.53686
• 单一同位素质量: 459.21580642
• SMILES: N1(CC(=O)N2CCN(C(=O)c3occc3)CCC2)Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)c1ccco1)CN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C27H29N3O4/c31-26(29-13-7-14-30(16-15-29)27(32)24-12-6-17-33-24)20-28-18-22-10-4-5-11-23(22)34-25(19-28)21-8-2-1-3-9-21/h1-6,8-12,17,25H,7,13-16,18-20H2
• InChIKey: ABLDIUFKKBJLDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: 4-{2-[4-(2-furoyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.90410185
• LogD (pH = 7.4): 2.3505487
• Log P: 2.5364742
• 摩尔折射率: 129.326 cm^3
• 极化性: 49.58468 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.49
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 4