1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one

• ChemBase编号: 537775
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C18H21N5O/c1-14-20-16-5-2-3-6-17(16)23(14)10-7-18(24)21-8-4-9-22-13-19-11-15(22)12-21/h2-3,5-6,11,13H,4,7-10,12H2,1H3
• InChIKey: DIZOXZORWGTDDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one
• IUPAC传统名: 1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-3-(2-methyl-1,3-benzodiazol-1-yl)propan-1-one
• 别名: 8-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5567988
• LogD (pH = 7.4): 0.54364175
• Log P: 0.5997654
• 摩尔折射率: 91.9435 cm^3
• 极化性: 36.18096 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.72
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3