4-(cyclopropylmethyl)-3-(propan-2-yl)-1-(quinolin-4-ylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 518684
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1c2c(ncc1)cccc2)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C22H29N3O/c1-16(2)21-15-24(12-10-22(26)25(21)13-17-7-8-17)14-18-9-11-23-20-6-4-3-5-19(18)20/h3-6,9,11,16-17,21H,7-8,10,12-15H2,1-2H3
• InChIKey: UAARONGOPYIPTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-(quinolin-4-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-(quinolin-4-ylmethyl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-(quinolin-4-ylmethyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.32243347
• LogD (pH = 7.4): 2.032397
• Log P: 3.3408253
• 摩尔折射率: 104.309 cm^3
• 极化性: 42.2068 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.57
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5