1-{3-[7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 378395
• 分子式: C30H31N3O3
• 平均质量: 481.58544
• 单一同位素质量: 481.23654187
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)Cc2c(OCC1)ccc(c2)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C30H31N3O3/c34-29-9-4-13-33(29)27-8-3-7-24(18-27)30(35)32-15-16-36-28-11-10-22(17-26(28)21-32)19-31-14-12-23-5-1-2-6-25(23)20-31/h1-3,5-8,10-11,17-18H,4,9,12-16,19-21H2
• InChIKey: KBQVXORRUUHTAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl}pyrrolidin-2-one
• 别名: 1-(3-{[7-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}phenyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3698443
• LogD (pH = 7.4): 3.1124864
• Log P: 3.701053
• 摩尔折射率: 141.3757 cm^3
• 极化性: 53.73028 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 4.9
• LOG S: -4.8
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4